(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

C23H30N2O3 — CID 95213454

IUPAC(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNCc3cc(C)ccc3C)C2=O)c1
InChIInChI=1S/C23H30N2O3/c1-17-8-9-18(2)20(12-17)14-24-16-23(27)10-5-11-25(22(23)26)15-19-6-4-7-21(13-19)28-3/h4,6-9,12-13,24,27H,5,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyPSLBIWOAMVDLQE-QHCPKHFHSA-N
MW382.50 g/mol
LogP2.96
Rot. Bonds7

About (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one (PubChem CID 95213454) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
PubChem CID95213454
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNCc3cc(C)ccc3C)C2=O)c1
InChIInChI=1S/C23H30N2O3/c1-17-8-9-18(2)20(12-17)14-24-16-23(27)10-5-11-25(22(23)26)15-19-6-4-7-21(13-19)28-3/h4,6-9,12-13,24,27H,5,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyPSLBIWOAMVDLQE-QHCPKHFHSA-N
XLogP2.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one with MolForge

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Related Compounds

2-[[(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]acetamide
CID 95231017
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[(pyrazolo[1,5-a]pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 95199668
(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylethylamino)methyl]piperidin-2-one
CID 95217840
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 95219563
3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 56712551
3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56719287
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42457858
(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
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 56756727
(3R)-3-[[ethyl(methyl)amino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 42288084
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one (CID 95213454) is (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one is COc1cccc(CN2CCC[C@](O)(CNCc3cc(C)ccc3C)C2=O)c1.
What is the InChIKey of (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one?
The InChIKey is PSLBIWOAMVDLQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17-8-9-18(2)20(12-17)14-24-16-23(27)10-5-11-25(22(23)26)15-19-6-4-7-21(13-19)28-3/h4,6-9,12-13,24,27H,5,10-11,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one?
(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one has a molecular weight of 382.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95213454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).