Molecule ID: 28693

IUPAC Name: benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

Description: The molecule is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester.

SMILES: CN1C[C@H](CN=C(O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21

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

InChI: InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.8