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

C20H30N2O3 — CID 25448686

IUPAC(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
SMILESCc1cccc(CN2CCC[C@](O)(CN3CCC(CO)CC3)C2=O)c1
InChIInChI=1S/C20H30N2O3/c1-16-4-2-5-18(12-16)13-22-9-3-8-20(25,19(22)24)15-21-10-6-17(14-23)7-11-21/h2,4-5,12,17,23,25H,3,6-11,13-15H2,1H3/t20-/m0/s1
InChIKeyNXQLBELGIUDYIM-FQEVSTJZSA-N
MW346.47 g/mol
LogP1.55
Rot. Bonds5

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

(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one (PubChem CID 25448686) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
PubChem CID25448686
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
SMILESCc1cccc(CN2CCC[C@](O)(CN3CCC(CO)CC3)C2=O)c1
InChIInChI=1S/C20H30N2O3/c1-16-4-2-5-18(12-16)13-22-9-3-8-20(25,19(22)24)15-21-10-6-17(14-23)7-11-21/h2,4-5,12,17,23,25H,3,6-11,13-15H2,1H3/t20-/m0/s1
InChIKeyNXQLBELGIUDYIM-FQEVSTJZSA-N
XLogP1.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
CID 45253289
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 95219529
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 45197923
(3S)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 42193572
(3S)-3-[[(2,5-difluorophenyl)methylamino]methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42528175
(3R)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 42122047
3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]piperidin-2-one
CID 45251257
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56746440
(3R)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]piperidin-2-one
CID 25377362
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
3-hydroxy-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 45244658

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one (CID 25448686) is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one is Cc1cccc(CN2CCC[C@](O)(CN3CCC(CO)CC3)C2=O)c1.
What is the InChIKey of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one?
The InChIKey is NXQLBELGIUDYIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-16-4-2-5-18(12-16)13-22-9-3-8-20(25,19(22)24)15-21-10-6-17(14-23)7-11-21/h2,4-5,12,17,23,25H,3,6-11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one has a molecular weight of 346.47 g/mol, XLogP of 1.55, 5 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)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 25448686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).