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

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-oxidanylidene-4-phenyl-isoquinoline-3,6-dicarboxylic acid Openeye Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenyl-isoquinoline-3,6-dicarboxylic acid CAS Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3,6-dicarboxylic acid IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3,6-dicarboxylic acid Traditional Name: 1-keto-4-phenyl-2-piperonyl-isoquinoline-3,6-dicarboxylic acid Formula: C25H17NO7 MolecularWeight: 443.40498

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C25H17NO7/c27-23-17-8-7-16(24(28)29)11-18(17)21(15-4-2-1-3-5-15)22(25(30)31)26(23)12-14-6-9-19-20(10-14)33-13-32-19/h1-11H,12-13H2,(H,28,29)(H,30,31)