Cas no 97387-95-6 (N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide)

N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide structure
97387-95-6 structure
Product Name:N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide
CAS No:97387-95-6
MF:C33H43N5O4
MW:573.725628137589
CID:1991127
PubChem ID:176632
Update Time:2025-04-21

N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide Chemical and Physical Properties

Names and Identifiers

    • N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide
    • N-[1-(3-butan-2-yl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methyl-1-oxopentan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • 97387-95-6
    • DTXSID80913947
    • N-{1-[3-(Butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboximidic acid
    • beta,beta-Ergoannam
    • Inchi： 1S/C33H43N5O4/c1-6-18(3)28(32(41)38-29(19(4)7-2)33(42)37-13-9-12-25(37)31(38)40)35-30(39)21-14-23-22-10-8-11-24-27(22)20(16-34-24)15-26(23)36(5)17-21/h8,10-11,14,16,18-19,21,25-26,28-29,34H,6-7,9,12-13,15,17H2,1-5H3,(H,35,39)
    • InChI Key： IHDIXBZKTTXKMY-UHFFFAOYSA-N
    • SMILES： O=C1C(C(C)CC)N(C(C(C(C)CC)NC(C2C=C3C4C=CC=C5C=4C(=CN5)CC3N(C)C2)=O)=O)C(C2CCCN21)=O

Computed Properties

  • Exact Mass: 573.331505
  • Monoisotopic Mass: 573.331505
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 42
  • Rotatable Bond Count: 7
  • Complexity: 1140
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 7
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 106
  • XLogP3: 3.9

Experimental Properties

  • Density: 1.28
  • Boiling Point: 830.7°C at 760 mmHg
  • Flash Point: 456.2°C
  • Refractive Index: 1.643

N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide Related Literature

Related Categories

97387-95-6 (N-{1-[3-(butan-2-yl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxopentan-2-yl}-6-methyl-9,10-didehydroergoline-8-carboxamide) Related Products

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