1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one

C21H39N3O3 — CID 56738972

IUPAC1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one
SMILESCN1CCC(O)(CNCC2(O)CCCN(CCC3CCCCC3)C2=O)CC1
InChIInChI=1S/C21H39N3O3/c1-23-14-10-20(26,11-15-23)16-22-17-21(27)9-5-12-24(19(21)25)13-8-18-6-3-2-4-7-18/h18,22,26-27H,2-17H2,1H3
InChIKeyOCHWQSDGKUMZQS-UHFFFAOYSA-N
MW381.56 g/mol
LogP1.36
Rot. Bonds7

About 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one

1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one (PubChem CID 56738972) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one
PubChem CID56738972
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one
SMILESCN1CCC(O)(CNCC2(O)CCCN(CCC3CCCCC3)C2=O)CC1
InChIInChI=1S/C21H39N3O3/c1-23-14-10-20(26,11-15-23)16-22-17-21(27)9-5-12-24(19(21)25)13-8-18-6-3-2-4-7-18/h18,22,26-27H,2-17H2,1H3
InChIKeyOCHWQSDGKUMZQS-UHFFFAOYSA-N
XLogP1.36
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one with MolForge

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Related Compounds

1-(2-cyclohexylethyl)-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one
CID 45235783
N-tert-butyl-2-[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetamide
CID 95217540
(3R)-1-(2-cyclohexylethyl)-3-hydroxy-3-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]piperidin-2-one
CID 95205891
2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56739031
(3S)-1-(2-cyclohexylethyl)-3-[(furan-3-ylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 95212679
3-[2-[[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 56748802
1-(2-cyclohexylethyl)-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 56741111
1-(2-cyclohexylethyl)-3-hydroxy-3-[[2-(4-methyltriazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56742524
(3R)-3-[(2-cyclooctylethylamino)methyl]-3-hydroxy-1-methylpiperidin-2-one
CID 42384703
5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide
CID 95216293
1-(2-cyclohexylethyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
CID 45179446
1-(cyclobutylmethyl)-3-[(cyclohexylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 45237725

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one (CID 56738972) is 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one is CN1CCC(O)(CNCC2(O)CCCN(CCC3CCCCC3)C2=O)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is OCHWQSDGKUMZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-23-14-10-20(26,11-15-23)16-22-17-21(27)9-5-12-24(19(21)25)13-8-18-6-3-2-4-7-18/h18,22,26-27H,2-17H2,1H3.
What are the key properties of 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one?
1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 381.56 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 56738972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).