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

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-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] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H21N3O5 MolecularWeight: 395.40854

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

Isomeric SMILES

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCC4=CC=CC=C4C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5/c25-20(23-10-9-14-3-1-2-4-16(14)12-23)13-29-21(26)15-5-8-18(22-17-6-7-17)19(11-15)24(27)28/h1-5,8,11,17,22H,6-7,9-10,12-13H2