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

Systemtic Name: ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]-5-nitro-benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)NCC(C)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)NCC(C)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-3-30-22(27)19-10-18(11-20(12-19)25(28)29)21(26)23-13-15(2)24-9-8-16-6-4-5-7-17(16)14-24/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3,(H,23,26)