Molecule ID: 135886622

IUPAC Name: 7-(2,4-dimethylhexanoyloxy)-6-hydroxy-7-methyl-8-oxoisoquinoline-3-carboxylic acid

Description: The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a member of isoquinolines, a beta-diketone, a carboxylic ester, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.

SMILES: CCC(C)CC(C)C(=O)OC1(C)C(=O)c2cnc(C(=O)O)cc2C=C1O

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

InChI: InChI=1S/C19H23NO6/c1-5-10(2)6-11(3)18(25)26-19(4)15(21)8-12-7-14(17(23)24)20-9-13(12)16(19)22/h7-11,21H,5-6H2,1-4H3,(H,23,24)

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 3.3