methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitro-benzoate CAS Name: 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitrobenzoate Traditional Name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitro-benzoic acid methyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5/c1-14(23-8-7-15-5-3-4-6-16(15)13-23)12-22-20(25)17-9-18(21(26)29-2)11-19(10-17)24(27)28/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,22,25)