(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one

C22H31N5O2 — CID 26390914

IUPAC(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one
SMILESO=C1N(CC2CCCCC2)CCC[C@]1(O)CNCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H31N5O2/c28-21-22(29,12-7-13-27(21)15-17-8-3-1-4-9-17)16-23-14-19-24-20(26-25-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,23,29H,1,3-4,7-9,12-16H2,(H,24,25,26)/t22-/m0/s1
InChIKeyDHJQNQHLJGPYEG-QFIPXVFZSA-N
MW397.52 g/mol
LogP2.50
Rot. Bonds7

About (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one

(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one (PubChem CID 26390914) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one
PubChem CID26390914
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one
SMILESO=C1N(CC2CCCCC2)CCC[C@]1(O)CNCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H31N5O2/c28-21-22(29,12-7-13-27(21)15-17-8-3-1-4-9-17)16-23-14-19-24-20(26-25-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,23,29H,1,3-4,7-9,12-16H2,(H,24,25,26)/t22-/m0/s1
InChIKeyDHJQNQHLJGPYEG-QFIPXVFZSA-N
XLogP2.50
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one (CID 26390914) is (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one is O=C1N(CC2CCCCC2)CCC[C@]1(O)CNCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is DHJQNQHLJGPYEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N5O2/c28-21-22(29,12-7-13-27(21)15-17-8-3-1-4-9-17)16-23-14-19-24-20(26-25-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,23,29H,1,3-4,7-9,12-16H2,(H,24,25,26)/t22-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one?
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 397.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 26390914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).