4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxidanylidene-isoquinolin-2-yl]methyl]benzoic acid

Systemtic Name: 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxidanylidene-isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxo-2-isoquinolyl]methyl]benzoic acid CAS Name: 4-[[7-[3-(1-imidazolyl)prop-1-ynyl]-3-oxo-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxoisoquinolin-2-yl]methyl]benzoic acid Traditional Name: 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-keto-2-isoquinolyl]methyl]benzoic acid Formula: C23H17N3O3 MolecularWeight: 383.39938

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=C3C=C(C=CC3=CC2=O)C#CCN4C=CN=C4)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C=C3C=C(C=CC3=CC2=O)C#CCN4C=CN=C4)C(=O)O

InChI

InChI=1S/C23H17N3O3/c27-22-13-20-8-3-17(2-1-10-25-11-9-24-16-25)12-21(20)15-26(22)14-18-4-6-19(7-5-18)23(28)29/h3-9,11-13,15-16H,10,14H2,(H,28,29)