[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(2-methoxyethylamino)-5-nitro-benzoate CAS Name: 2-(2-methoxyethylamino)-5-nitrobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate Traditional Name: 2-(2-methoxyethylamino)-5-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C21H23N3O6/c1-29-11-9-22-19-7-6-17(24(27)28)12-18(19)21(26)30-14-20(25)23-10-8-15-4-2-3-5-16(15)13-23/h2-7,12,22H,8-11,13-14H2,1H3