Cas no 59009-70-0 (3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one)

3,7-Dibenzyl-3,7-diazabicyclo[3.3.1]nonan-9-one is a bicyclic tertiary amine derivative with a rigid molecular framework, characterized by its diazabicyclononane core and benzyl substituents. This compound is of interest in synthetic and medicinal chemistry due to its structural rigidity, which can enhance binding selectivity in ligand design. The presence of the ketone functionality at the 9-position offers a reactive handle for further derivatization, making it a versatile intermediate for the development of pharmacologically active molecules or catalysts. Its stability and well-defined stereochemistry also make it suitable for applications in asymmetric synthesis and as a scaffold for molecular recognition studies.
3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one structure
59009-70-0 structure
Product Name:3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one
CAS No:59009-70-0
MF:C21H24N2O
MW:320.428065299988
CID:340199
PubChem ID:367172
Update Time:2025-06-30

3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one Chemical and Physical Properties

Names and Identifiers

    • 3,7-Diazabicyclo[3.3.1]nonan-9-one, 3,7-bis(phenylmethyl)-
    • 3,7-DIBENZYL-3,7-DIAZABICYCLO[3.3.1]NONAN-9-ONE
    • 3,7-bis(phenylmethyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
    • 3,7-dibenzyl-3,7-diazabicyclo[3.3.1]non-9-one
    • 3,7-dibenzyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one
    • 3,7-Dibenzyl-3,7-diazabicyclo< 3.3.1> nonan-9-one
    • AC1L7UD7
    • AC1Q6CB9
    • AC1Q6DWP
    • CTK1E8391
    • N,N'-dibenzyl-3,7-diazabicyclo< 3.3.1> nonan-9-one
    • N,N'-dibenzylbispidinone
    • NSC636666
    • Oprea1_020089
    • SureCN2962712
    • SCHEMBL2962712
    • DTXSID50327178
    • AKOS005088183
    • 3J-901
    • VDPCIZXWEQHOJC-UHFFFAOYSA-N
    • AKOS040765798
    • 3,7-dibenzyl-3,7-diazabicyclo[3.3.1]nonane-9-one
    • NSC-636666
    • MFCD00795087
    • 59009-70-0
    • N,N'-dibenzyl-3,7-diazabicyclo[3.3.1]nonan-9-one
    • 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one
    • Inchi: 1S/C21H24N2O/c24-21-19-13-22(11-17-7-3-1-4-8-17)14-20(21)16-23(15-19)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
    • InChI Key: VDPCIZXWEQHOJC-UHFFFAOYSA-N
    • SMILES: O=C1C2CN(CC3C=CC=CC=3)CC1CN(CC1C=CC=CC=1)C2

Computed Properties

  • Exact Mass: 320.18902
  • Monoisotopic Mass: 320.188863393g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 4
  • Complexity: 376
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 23.6?2

Experimental Properties

  • PSA: 23.55

3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
D178720-500mg
3,7-Dibenzyl-3,7-diazabicyclo[3.3.1]nonan-9-one
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D178720-2500mg
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A2B Chem LLC
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AG73118-500mg
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Additional information on 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one

Professional Introduction to Compound with CAS No. 59009-70-0 and Product Name: 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one

The compound with the CAS number 59009-70-0 and the product name 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one represents a significant advancement in the field of organic chemistry and pharmaceutical research. This bicyclic structure, characterized by its unique fused ring system and nitrogen-containing heterocycles, has garnered considerable attention due to its potential applications in medicinal chemistry and drug discovery.

At the core of this compound's appeal lies its intricate molecular architecture. The presence of two benzyl groups at the 3 and 7 positions enhances its lipophilicity, making it a promising candidate for membrane-permeable drugs. Additionally, the diazabicyclo[3.3.1]nonane core introduces rigidity to the molecule, which can be advantageous in stabilizing protein-ligand interactions. Such structural features are particularly relevant in the development of small-molecule inhibitors targeting complex biological pathways.

Recent research has highlighted the utility of 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one as a scaffold for designing novel therapeutic agents. Its bicyclic nature allows for conformational flexibility while maintaining structural integrity, which is crucial for effective binding to biological targets. Studies have demonstrated its potential in modulating enzyme activity and receptor interactions, particularly in the context of inflammatory and neurodegenerative diseases.

In the realm of drug discovery, the synthesis of derivatives of 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one has been extensively explored. Researchers have leveraged its chemical versatility to introduce various functional groups, thereby tailoring its pharmacological properties for specific therapeutic applications. For instance, modifications at the benzyl positions have been shown to influence metabolic stability and binding affinity, underscoring the importance of structure-activity relationships (SAR) in optimizing drug candidates.

The compound's unique pharmacophore has also attracted interest for its potential role in addressing unmet medical needs. By serving as a versatile building block, 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one enables the rapid design and synthesis of libraries of compounds for high-throughput screening (HTS). This approach has accelerated the identification of lead molecules with promising preclinical profiles, streamlining the drug development pipeline.

Advances in computational chemistry have further enhanced our understanding of 59009-70-0's interactions with biological targets. Molecular modeling studies have revealed insights into its binding mode at various receptors and enzymes, providing a rational basis for designing next-generation analogs with improved efficacy and selectivity. These computational tools are indispensable in modern drug discovery, allowing researchers to predict and optimize molecular properties before experimental validation.

The synthetic methodologies employed in producing 59009-70-0 are another area of active investigation. Transition-metal-catalyzed reactions have emerged as powerful tools for constructing complex cyclic frameworks efficiently. Techniques such as palladium-catalyzed cross-coupling reactions and copper-mediated cyclizations have been instrumental in accessing derivatives of 3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one with high yields and purity.

Future directions in research may focus on exploring the compound's role in interdisciplinary fields such as materials science and nanotechnology. Its rigid yet flexible structure could make it a valuable component in designing functional materials or as a precursor for novel polymers with tailored properties. Such applications would expand beyond traditional pharmaceuticals into emerging areas where molecular architecture plays a critical role.

In conclusion,59009-70-0 and its derivative 3,7-Dibenzyl-3,7-diazabicyclo[3.3.1]nonan-9-one represent a fascinating example of how structural innovation can drive advancements in medicine and science. The ongoing exploration of its chemical space promises to yield novel therapeutics targeting diverse diseases while also opening new avenues for industrial applications.

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