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

Systemtic Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-4-phenyl-piperidine-4-carbonitrile Openeye Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-4-phenyl-piperidine-4-carbonitrile CAS Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-4-phenyl-4-piperidinecarbonitrile IUPAC Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-phenylpiperidine-4-carbonitrile Traditional Name: 1-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]-4-phenyl-isonipecotonitrile Formula: C28H29N7O4 MolecularWeight: 527.57436

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C#N)C2=CC=CC=C2)C3=C(C(=NC=N3)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1(C#N)C2=CC=CC=C2)C3=C(C(=NC=N3)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6)[N+](=O)[O-]

InChI

InChI=1S/C28H29N7O4/c29-18-28(22-4-2-1-3-5-22)8-10-33(11-9-28)26-25(35(36)37)27(31-19-30-26)34-14-12-32(13-15-34)17-21-6-7-23-24(16-21)39-20-38-23/h1-7,16,19H,8-15,17,20H2