2-(1,3-benzodioxol-5-ylmethyl)-6-cyano-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethyl)-6-cyano-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 2-(1,3-benzodioxol-5-ylmethyl)-6-cyano-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 2-(1,3-benzodioxol-5-ylmethyl)-6-cyano-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-6-cyano-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-cyano-1-keto-4-phenyl-2-piperonyl-isoquinoline-3-carboxylic acid Formula: C25H16N2O5 MolecularWeight: 424.40494

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)C#N)C5=CC=CC=C5)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)C#N)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C25H16N2O5/c26-12-15-6-8-18-19(10-15)22(17-4-2-1-3-5-17)23(25(29)30)27(24(18)28)13-16-7-9-20-21(11-16)32-14-31-20/h1-11H,13-14H2,(H,29,30)