[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate

Systemtic Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-methyl-3-nitro-benzoate Openeye Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC

InChI

InChI=1S/C21H22N2O7/c1-13-16(5-4-6-17(13)23(26)27)21(25)30-12-20(24)22-8-7-14-9-18(28-2)19(29-3)10-15(14)11-22/h4-6,9-10H,7-8,11-12H2,1-3H3