[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-[(2-nitrophenyl)amino]butanoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-[(2-nitrophenyl)amino]butanoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-(2-nitroanilino)butanoate CAS Name: 4-(2-nitroanilino)butanoic 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-(2-nitroanilino)butanoate Traditional Name: 4-(2-nitroanilino)butyric acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)CCCNC3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)CCCNC3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c25-20(23-13-11-16-6-1-2-7-17(16)14-23)15-29-21(26)10-5-12-22-18-8-3-4-9-19(18)24(27)28/h1-4,6-9,22H,5,10-15H2