4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one

Systemtic Name: 4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-1-piperidyl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[[(3R,4R)-4-(1-azepan-1-iumyl)-3-hydroxy-1-piperidinyl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxypiperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-piperidino]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C23H35N4O2+ MolecularWeight: 399.5496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCC(C(C3)O)[NH+]4CCCCCC4

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CC[C@H]([C@@H](C3)O)[NH+]4CCCCCC4

InChI

InChI=1S/C23H34N4O2/c1-18-20(23(29)27(24(18)2)19-10-6-5-7-11-19)16-25-15-12-21(22(28)17-25)26-13-8-3-4-9-14-26/h5-7,10-11,21-22,28H,3-4,8-9,12-17H2,1-2H3/p+1/t21-,22-/m1/s1