methyl 3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(5-nitro-2-pyrrolidin-1-yl-phenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-yl-benzoyl)amino]benzoate CAS Name: 3-[[[5-nitro-2-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(5-nitro-2-pyrrolidino-benzoyl)amino]benzoic acid methyl ester Formula: C30H33N5O5 MolecularWeight: 543.61352

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])N5CCCC5

InChI

InChI=1S/C30H33N5O5/c1-40-30(37)23-9-11-28(34-17-15-32(16-18-34)21-22-7-3-2-4-8-22)26(19-23)31-29(36)25-20-24(35(38)39)10-12-27(25)33-13-5-6-14-33/h2-4,7-12,19-20H,5-6,13-18,21H2,1H3,(H,31,36)