Molecule ID: 70679123

IUPAC Name: 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile;trihydrate

Description: The molecule is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.

SMILES: N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.O.O.O

SELFIES: [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[O].[O].[O]

InChI: InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: nan