Cas no 50868-53-6 (Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)-)

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)- structure
50868-53-6 structure
Product Name:Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)-
CAS No:50868-53-6
MF:C35H39N5O4
MW:593.715268373489
CID:378222
PubChem ID:101428704
Update Time:2025-04-19

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)- Chemical and Physical Properties

Names and Identifiers

    • Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)-
    • Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl
    • N-[1-(3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • N-(N-(d-Lysergyl-L-valyl)-L-phenylalanyl-D-proline lactam
    • Ergocristam
    • T9076AU4K7
    • DTXSID70893269
    • Q27896137
    • ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((1S)-1-(((3S,8AR)-HEXAHYDRO-1,4-DIOXO-3-(PHENYLMETHYL)PYRROLO(1,2-A)PYRAZIN-2(3H)-YL)CARBONYL)-2-METHYLPROPYL)-6-METHYL-, (8.BETA.)-
    • (8.BETA.)-9,10-DIDEHYDRO-N-((1S)-1-(((3S,8AR)-HEXAHYDRO-1,4-DIOXO-3-(PHENYLMETHYL)PYRROLO(1,2-A)PYRAZIN-2(3H)-YL)CARBONYL)-2-METHYLPROPYL)-6-METHYLERGOLINE-8-CARBOXAMIDE
    • 50868-53-6
    • NS00094896
    • (6aR,9R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • UNII-T9076AU4K7
    • Inchi： 1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
    • InChI Key： KMDKLWZQLMBIBS-HVWSGMRBSA-N
    • SMILES： O=C1[C@H]2CCCN2C([C@H](CC2C=CC=CC=2)N1C([C@H](C(C)C)NC([C@@H]1C=C2C3C=CC=C4C=3C(=CN4)C[C@H]2N(C)C1)=O)=O)=O

Computed Properties

  • Exact Mass: 593.30047
  • Monoisotopic Mass: 593.30020474g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 6
  • Complexity: 1200
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.8
  • Topological Polar Surface Area: 106?2

Experimental Properties

  • PSA: 105.82

Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)- Related Literature

Related Categories

50868-53-6 (Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methyl-,(8b)-) Related Products

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