4-[[7-[(2-methoxypyridin-4-yl)methylcarbamoyl]-1-oxidanylidene-isoquinolin-2-yl]methyl]benzoic acid

Systemtic Name: 4-[[7-[(2-methoxypyridin-4-yl)methylcarbamoyl]-1-oxidanylidene-isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 4-[[7-[(2-methoxy-4-pyridyl)methylcarbamoyl]-1-oxo-2-isoquinolyl]methyl]benzoic acid CAS Name: 4-[[7-[[(2-methoxy-4-pyridinyl)methylamino]-oxomethyl]-1-oxo-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[[7-[(2-methoxypyridin-4-yl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]methyl]benzoic acid Traditional Name: 4-[[1-keto-7-[(2-methoxy-4-pyridyl)methylcarbamoyl]-2-isoquinolyl]methyl]benzoic acid Formula: C25H21N3O5 MolecularWeight: 443.45134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=NC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)C=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

COC1=NC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)C=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C25H21N3O5/c1-33-22-12-17(8-10-26-22)14-27-23(29)20-7-6-18-9-11-28(24(30)21(18)13-20)15-16-2-4-19(5-3-16)25(31)32/h2-13H,14-15H2,1H3,(H,27,29)(H,31,32)