3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-2-(2-dimethylaminoethyl)-1-keto-7-nitro-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCN1C(C(C2=C(C1=O)C=C(C=C2)[N+](=O)[O-])C(=O)O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN(C)CCN1C(C(C2=C(C1=O)C=C(C=C2)[N+](=O)[O-])C(=O)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21N3O7/c1-22(2)7-8-23-19(12-3-6-16-17(9-12)31-11-30-16)18(21(26)27)14-5-4-13(24(28)29)10-15(14)20(23)25/h3-6,9-10,18-19H,7-8,11H2,1-2H3,(H,26,27)