Molecule ID: 146575

IUPAC Name: [(3-methylimidazo[4,5-f]quinolin-2-yl)amino] acetate

Description: The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine.

SMILES: CC(=O)ONc1nc2c3cccnc3ccc2n1C

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

InChI: InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16)

Molecular Properties:
- Polar Surface Area: 69.0 Ų
- LogP: 1.9