(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-butyl-1-keto-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C21H21NO5 MolecularWeight: 367.39514

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCN1[C@@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21NO5/c1-2-3-10-22-19(13-8-9-16-17(11-13)27-12-26-16)18(21(24)25)14-6-4-5-7-15(14)20(22)23/h4-9,11,18-19H,2-3,10,12H2,1H3,(H,24,25)/t18-,19-/m1/s1