1-[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-benzyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-benzylpiperidino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C22H27N5O4 MolecularWeight: 425.48088

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O

Isomeric SMILES

C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3[N+](=O)[O-])N4CCC(CC4)C(=O)O

InChI

InChI=1S/C22H27N5O4/c28-22(29)18-8-12-26(13-9-18)21-19(27(30)31)20(23-15-24-21)25-10-6-17(7-11-25)14-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,28,29)