2-[2-(1,3-benzodioxol-5-ylmethyl)-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]propanoic acid

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylmethyl)-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]propanoic acid Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenyl-3-isoquinolyl]propanoic acid CAS Name: 2-[2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenyl-3-isoquinolinyl]propanoic acid IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinolin-3-yl]propanoic acid Traditional Name: 2-(1-keto-4-phenyl-2-piperonyl-3-isoquinolyl)propionic acid Formula: C26H21NO5 MolecularWeight: 427.44864

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C2=CC=CC=C2C(=O)N1CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)C(=O)O

Isomeric SMILES

CC(C1=C(C2=CC=CC=C2C(=O)N1CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C26H21NO5/c1-16(26(29)30)24-23(18-7-3-2-4-8-18)19-9-5-6-10-20(19)25(28)27(24)14-17-11-12-21-22(13-17)32-15-31-21/h2-13,16H,14-15H2,1H3,(H,29,30)