4-[[3-(3-imidazol-1-ylprop-1-ynyl)-5-oxidanylidene-1,6-naphthyridin-6-yl]methyl]benzoic acid

Systemtic Name: 4-[[3-(3-imidazol-1-ylprop-1-ynyl)-5-oxidanylidene-1,6-naphthyridin-6-yl]methyl]benzoic acid Openeye Name: 4-[[3-(3-imidazol-1-ylprop-1-ynyl)-5-oxo-1,6-naphthyridin-6-yl]methyl]benzoic acid CAS Name: 4-[[3-[3-(1-imidazolyl)prop-1-ynyl]-5-oxo-1,6-naphthyridin-6-yl]methyl]benzoic acid IUPAC Name: 4-[[3-(3-imidazol-1-ylprop-1-ynyl)-5-oxo-1,6-naphthyridin-6-yl]methyl]benzoic acid Traditional Name: 4-[[3-(3-imidazol-1-ylprop-1-ynyl)-5-keto-1,6-naphthyridin-6-yl]methyl]benzoic acid Formula: C22H16N4O3 MolecularWeight: 384.38744

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=CC3=C(C2=O)C=C(C=N3)C#CCN4C=CN=C4)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C=CC3=C(C2=O)C=C(C=N3)C#CCN4C=CN=C4)C(=O)O

InChI

InChI=1S/C22H16N4O3/c27-21-19-12-17(2-1-9-25-11-8-23-15-25)13-24-20(19)7-10-26(21)14-16-3-5-18(6-4-16)22(28)29/h3-8,10-13,15H,9,14H2,(H,28,29)