Molecule ID: 11977753

IUPAC Name: 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

Description: The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas.

SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21

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

InChI: InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

Molecular Properties:
- Polar Surface Area: 73.1 Ų
- LogP: 5.2