methyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C21H28N4O6 MolecularWeight: 432.47022

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O6/c1-31-21(28)17-12-16(13-18(14-17)25(29)30)20(27)24-10-8-22(9-11-24)15-19(26)23-6-4-2-3-5-7-23/h12-14H,2-11,15H2,1H3