1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]isonipecotic acid Formula: C22H26N6O6 MolecularWeight: 470.47844

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

InChI

InChI=1S/C22H26N6O6/c29-22(30)16-3-5-26(6-4-16)20-19(28(31)32)21(24-13-23-20)27-9-7-25(8-10-27)12-15-1-2-17-18(11-15)34-14-33-17/h1-2,11,13,16H,3-10,12,14H2,(H,29,30)