2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-oxidanylidene-isoquinolin-3-yl]amino]ethanoic acid

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-oxidanylidene-isoquinolin-3-yl]amino]ethanoic acid Openeye Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-oxo-3-isoquinolyl]amino]acetic acid CAS Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-oxo-3-isoquinolinyl]amino]acetic acid IUPAC Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-oxoisoquinolin-3-yl]amino]acetic acid Traditional Name: 2-[[4-(1,3-benzodioxol-5-yl)-2-butyl-1-keto-3-isoquinolyl]amino]acetic acid Formula: C22H22N2O5 MolecularWeight: 394.42048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C2=CC=CC=C2C1=O)C3=CC4=C(C=C3)OCO4)NCC(=O)O

Isomeric SMILES

CCCCN1C(=C(C2=CC=CC=C2C1=O)C3=CC4=C(C=C3)OCO4)NCC(=O)O

InChI

InChI=1S/C22H22N2O5/c1-2-3-10-24-21(23-12-19(25)26)20(15-6-4-5-7-16(15)22(24)27)14-8-9-17-18(11-14)29-13-28-17/h4-9,11,23H,2-3,10,12-13H2,1H3,(H,25,26)