Molecule ID: 70788965

IUPAC Name: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-4-ium-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

Description: The molecule is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a BGT226 free base.

SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CC[NH2+]CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1

SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=C][C][=C][N][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=N][Ring2][Ring2][Branch1]

InChI: InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3/p+1

Molecular Properties:
- Polar Surface Area: 78.4 Ų
- LogP: 4.0