Molecule ID: 16220172

IUPAC Name: N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide

Description: The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.

SMILES: CC(C)(C)c1cc(C(C)(C)C)c(N=C(O)c2c[nH]c3ccccc3c2=O)cc1O

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

Molecular Properties:
- Polar Surface Area: 78.4 Ų
- LogP: 5.6