Molecule ID: 49836027

IUPAC Name: 1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

Description: The molecule is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines.

SMILES: CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1

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

InChI: InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 6.0