(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C22H34N2O2 — CID 95214056

IUPAC(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@@](O)(CN3CCCCCC3)C2=O)cc1
InChIInChI=1S/C22H34N2O2/c1-18(2)20-10-8-19(9-11-20)16-24-15-7-12-22(26,21(24)25)17-23-13-5-3-4-6-14-23/h8-11,18,26H,3-7,12-17H2,1-2H3/t22-/m1/s1
InChIKeyKVMCJJKSVKUYRE-JOCHJYFZSA-N
MW358.53 g/mol
LogP3.54
Rot. Bonds5

About (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95214056) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95214056
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@@](O)(CN3CCCCCC3)C2=O)cc1
InChIInChI=1S/C22H34N2O2/c1-18(2)20-10-8-19(9-11-20)16-24-15-7-12-22(26,21(24)25)17-23-13-5-3-4-6-14-23/h8-11,18,26H,3-7,12-17H2,1-2H3/t22-/m1/s1
InChIKeyKVMCJJKSVKUYRE-JOCHJYFZSA-N
XLogP3.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one with MolForge

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Related Compounds

3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748642
3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 45240983
(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95227088
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95198185
3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56864993
1-[[3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]piperidine-4-carboxamide
CID 56746367
4-[[3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]piperazin-2-one
CID 56743121
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
3-[(cyclohexylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56743137
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42596036
3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56753939
(3S)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95216214

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95214056) is (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@@](O)(CN3CCCCCC3)C2=O)cc1.
What is the InChIKey of (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is KVMCJJKSVKUYRE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-18(2)20-10-8-19(9-11-20)16-24-15-7-12-22(26,21(24)25)17-23-13-5-3-4-6-14-23/h8-11,18,26H,3-7,12-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 358.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95214056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).