(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C18H26N2O4 — CID 95388497

IUPAC(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNC3CC3)C2=O)c1OC
InChIInChI=1S/C18H26N2O4/c1-23-15-6-3-5-13(16(15)24-2)11-20-10-4-9-18(22,17(20)21)12-19-14-7-8-14/h3,5-6,14,19,22H,4,7-12H2,1-2H3/t18-/m0/s1
InChIKeyQHLXHYNLTKURDA-SFHVURJKSA-N
MW334.42 g/mol
LogP1.31
Rot. Bonds7

About (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95388497) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID95388497
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNC3CC3)C2=O)c1OC
InChIInChI=1S/C18H26N2O4/c1-23-15-6-3-5-13(16(15)24-2)11-20-10-4-9-18(22,17(20)21)12-19-14-7-8-14/h3,5-6,14,19,22H,4,7-12H2,1-2H3/t18-/m0/s1
InChIKeyQHLXHYNLTKURDA-SFHVURJKSA-N
XLogP1.31
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95205724
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(piperidin-4-ylamino)methyl]piperidin-2-one
CID 56722761
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(methylaminomethyl)piperidin-2-one
CID 95202962
(3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198990
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95222280
(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one
CID 95388499
2-[[1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetamide
CID 56720896
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 95219529
(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(1,2-oxazol-5-ylmethylamino)methyl]piperidin-2-one
CID 95203880
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
CID 56710713
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
CID 95198220
(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 95388497) is (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1cccc(CN2CCC[C@](O)(CNC3CC3)C2=O)c1OC.
What is the InChIKey of (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is QHLXHYNLTKURDA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-15-6-3-5-13(16(15)24-2)11-20-10-4-9-18(22,17(20)21)12-19-14-7-8-14/h3,5-6,14,19,22H,4,7-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95388497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).