Molecule ID: 37461

IUPAC Name: (1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

Description: The molecule is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol.

SMILES: CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1

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

InChI: InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 23.5 Ų
- LogP: 5.0