3-[2-[2-methyl-4-(4-methylphenyl)-1-oxidanylidene-isoquinolin-3-yl]carbonyloxybutanoylamino]benzoic acid

Systemtic Name: 3-[2-[2-methyl-4-(4-methylphenyl)-1-oxidanylidene-isoquinolin-3-yl]carbonyloxybutanoylamino]benzoic acid Openeye Name: 3-[2-[2-methyl-1-oxo-4-(p-tolyl)isoquinoline-3-carbonyl]oxybutanoylamino]benzoic acid CAS Name: 3-[[2-[[2-methyl-4-(4-methylphenyl)-1-oxo-3-isoquinolinyl]-oxomethoxy]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxybutanoylamino]benzoic acid Traditional Name: 3-[2-[1-keto-2-methyl-4-(p-tolyl)isoquinoline-3-carbonyl]oxybutanoylamino]benzoic acid Formula: C29H26N2O6 MolecularWeight: 498.52654

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=C(C=C4)C

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=C(C=C4)C

InChI

InChI=1S/C29H26N2O6/c1-4-23(26(32)30-20-9-7-8-19(16-20)28(34)35)37-29(36)25-24(18-14-12-17(2)13-15-18)21-10-5-6-11-22(21)27(33)31(25)3/h5-16,23H,4H2,1-3H3,(H,30,32)(H,34,35)