2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H20ClNO5 — CID 46188297

IUPAC2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20ClNO5/c19-13-3-1-12(2-4-13)18(24)5-7-20(8-6-18)10-16-17(23)15(22)9-14(11-21)25-16/h1-4,9,21,23-24H,5-8,10-11H2
InChIKeyMSLNSWLCKILUMJ-UHFFFAOYSA-N
MW365.81 g/mol
LogP1.97
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 46188297) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID46188297
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20ClNO5/c19-13-3-1-12(2-4-13)18(24)5-7-20(8-6-18)10-16-17(23)15(22)9-14(11-21)25-16/h1-4,9,21,23-24H,5-8,10-11H2
InChIKeyMSLNSWLCKILUMJ-UHFFFAOYSA-N
XLogP1.97
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chlorophenyl)-1-morpholin-4-ylheptan-3-ol;hydrochloride
CID 2984506
3-(4-Chloro-phenyl)-1-morpholin-4-yl-hexan-3-ol
CID 567605
1-(4-Chlorophenyl)-1-cyclohexyl-3-(4-morpholinyl)-1-propanol
CID 650228
3-(4-Chlorophenyl)-1-(morpholin-4-yl)hex-5-en-3-ol--hydrogen chloride (1/1)
CID 200538
6-(Chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-1-piperidyl]methyl]-3-hydroxy-pyran-4-one
CID 46933479
3-(4-Chlorophenyl)-1-(4-morpholinyl)-3-heptanol
CID 2984507
3-(4-Chlorophenyl)-1-morpholin-4-ylhexan-3-ol;hydrochloride
CID 45128047
3-Hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one
CID 46188114
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188300
3-(4-Chlorophenyl)-1-morpholin-4-ylhex-5-en-3-ol
CID 200539
1-(4-Chlorophenyl)-2-(morpholin-4-ylmethyl)cyclohexan-1-ol
CID 200684
1-(4-Chlorophenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 4072683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 46188297) is 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is MSLNSWLCKILUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c19-13-3-1-12(2-4-13)18(24)5-7-20(8-6-18)10-16-17(23)15(22)9-14(11-21)25-16/h1-4,9,21,23-24H,5-8,10-11H2.
What are the key properties of 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 365.81 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 46188297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).