methyl 3-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-[1-azepanyl(oxo)methyl]-1-piperidinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C21H27N3O6 MolecularWeight: 417.45558

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O6/c1-30-21(27)17-12-16(13-18(14-17)24(28)29)20(26)23-10-6-15(7-11-23)19(25)22-8-4-2-3-5-9-22/h12-15H,2-11H2,1H3