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

C19H28N2O3 — CID 56864993

IUPAC3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CN3CC(O)C3)C2=O)cc1
InChIInChI=1S/C19H28N2O3/c1-14(2)16-6-4-15(5-7-16)10-21-9-3-8-19(24,18(21)23)13-20-11-17(22)12-20/h4-7,14,17,22,24H,3,8-13H2,1-2H3
InChIKeyNPWCQPYXHDHZCE-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.34
Rot. Bonds5

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

3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 56864993) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID56864993
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCCC(O)(CN3CC(O)C3)C2=O)cc1
InChIInChI=1S/C19H28N2O3/c1-14(2)16-6-4-15(5-7-16)10-21-9-3-8-19(24,18(21)23)13-20-11-17(22)12-20/h4-7,14,17,22,24H,3,8-13H2,1-2H3
InChIKeyNPWCQPYXHDHZCE-UHFFFAOYSA-N
XLogP1.34
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-{[Benzyl(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone
CID 45192901
1-(2,2-Dimethylpropyl)-3-{[(4-fluorobenzyl)(methyl)amino]methyl}-3-hydroxy-2-piperidinone
CID 45214632
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone
CID 45245093
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56711070
1-(2-Fluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
CID 56715410
3-{[Benzyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
CID 56741681
3-Hydroxy-3-{[4-(hydroxymethyl)piperidin-1-YL]methyl}-1-(3-phenylpropyl)piperidin-2-one
CID 56743392
1-(2-Fluorobenzyl)-3-hydroxy-3-{[methyl(4-methylbenzyl)amino]methyl}-2-piperidinone
CID 45201081
3-Hydroxy-1-(3-methylbenzyl)-3-(4-morpholinylmethyl)-2-piperidinone
CID 45201195
3-Hydroxy-1-(3-methylbenzyl)-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone
CID 45226203
3-Hydroxy-1-(4-isopropylbenzyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone
CID 45235873
3-{[Benzyl(methyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
CID 56740841

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 56864993) is 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCCC(O)(CN3CC(O)C3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is NPWCQPYXHDHZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)16-6-4-15(5-7-16)10-21-9-3-8-19(24,18(21)23)13-20-11-17(22)12-20/h4-7,14,17,22,24H,3,8-13H2,1-2H3.
What are the key properties of 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 332.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 56864993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).