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

C22H34N2O4 — CID 95205724

IUPAC(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNC3CCCCCC3)C2=O)c1OC
InChIInChI=1S/C22H34N2O4/c1-27-19-12-7-9-17(20(19)28-2)15-24-14-8-13-22(26,21(24)25)16-23-18-10-5-3-4-6-11-18/h7,9,12,18,23,26H,3-6,8,10-11,13-16H2,1-2H3/t22-/m0/s1
InChIKeyYILDLYNMXHTJBI-QFIPXVFZSA-N
MW390.52 g/mol
LogP2.87
Rot. Bonds7

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

(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95205724) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID95205724
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNC3CCCCCC3)C2=O)c1OC
InChIInChI=1S/C22H34N2O4/c1-27-19-12-7-9-17(20(19)28-2)15-24-14-8-13-22(26,21(24)25)16-23-18-10-5-3-4-6-11-18/h7,9,12,18,23,26H,3-6,8,10-11,13-16H2,1-2H3/t22-/m0/s1
InChIKeyYILDLYNMXHTJBI-QFIPXVFZSA-N
XLogP2.87
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95388497
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
3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 45236045
(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)-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-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 95205724) is (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1cccc(CN2CCC[C@](O)(CNC3CCCCCC3)C2=O)c1OC.
What is the InChIKey of (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is YILDLYNMXHTJBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-27-19-12-7-9-17(20(19)28-2)15-24-14-8-13-22(26,21(24)25)16-23-18-10-5-3-4-6-11-18/h7,9,12,18,23,26H,3-6,8,10-11,13-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 390.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95205724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).