1-[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]azepane

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]azepane Openeye Name: 1-[6-(4-benzyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-4-pyrimidinyl]azepane IUPAC Name: 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[6-(4-benzylpiperidino)-5-nitro-pyrimidin-4-yl]azepane Formula: C22H29N5O2 MolecularWeight: 395.49796

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=NC=N2)N3CCC(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H29N5O2/c28-27(29)20-21(25-12-6-1-2-7-13-25)23-17-24-22(20)26-14-10-19(11-15-26)16-18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2