3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitro-benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-piperazinyl]-3-nitrophenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-nitro-4-(4-piperonyloylpiperazino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H25N5O8 MolecularWeight: 547.5161

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)[N+](=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)[N+](=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H25N5O8/c33-25(34)14-20(19-2-1-7-28-15-19)29-26(35)17-3-5-21(22(12-17)32(37)38)30-8-10-31(11-9-30)27(36)18-4-6-23-24(13-18)40-16-39-23/h1-7,12-13,15,20H,8-11,14,16H2,(H,29,35)(H,33,34)