Molecule ID: 6540428

IUPAC Name: (6aR,9R)-N-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

Description: The molecule is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.

SMILES: CCC(CO)N=C(O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1

SELFIES: [C][C][C][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C]

InChI: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.3