(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C23H36N2O3 — CID 95198185

IUPAC(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1
InChIInChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1
InChIKeyQXGIZIAJJKZPNI-QHCPKHFHSA-N
MW388.55 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95198185) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95198185
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1
InChIInChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1
InChIKeyQXGIZIAJJKZPNI-QHCPKHFHSA-N
XLogP2.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95227088
3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748642
(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95214056
3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 45240983
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
(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95217002
(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 (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95198185) is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is QXGIZIAJJKZPNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 388.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).