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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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