3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one

C17H18ClN3O3 — CID 139014116

IUPAC3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
SMILESO=C(c1c[nH]cc(Cl)c1=O)N1CCC(O)(Cc2ccncc2)CC1
InChIInChI=1S/C17H18ClN3O3/c18-14-11-20-10-13(15(14)22)16(23)21-7-3-17(24,4-8-21)9-12-1-5-19-6-2-12/h1-2,5-6,10-11,24H,3-4,7-9H2,(H,20,22)
InChIKeyMVXVYEDMRGAZKH-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.63
Rot. Bonds3

About 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one

3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one (PubChem CID 139014116) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
PubChem CID139014116
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
SMILESO=C(c1c[nH]cc(Cl)c1=O)N1CCC(O)(Cc2ccncc2)CC1
InChIInChI=1S/C17H18ClN3O3/c18-14-11-20-10-13(15(14)22)16(23)21-7-3-17(24,4-8-21)9-12-1-5-19-6-2-12/h1-2,5-6,10-11,24H,3-4,7-9H2,(H,20,22)
InChIKeyMVXVYEDMRGAZKH-UHFFFAOYSA-N
XLogP1.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 138997816
2-fluoroethyl 4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carboxylate
CID 154766416
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(3-pyridin-4-ylpyrazin-2-yl)methanone
CID 89491755
(4-chloro-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81232947
(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone
CID 123254660
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methanone
CID 89485449
(3-fluoro-4-pyridinyl)-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 136539060
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
8-azaspiro[4.5]decan-8-yl-(4-chloro-3-pyridinyl)methanone
CID 81226318
(2-chlorofuran-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 106686183
(2,4-dichlorophenyl)-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methanone
CID 37445550
4-benzyl-1-(2-chloropyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 22240559

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one (CID 139014116) is 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one is O=C(c1c[nH]cc(Cl)c1=O)N1CCC(O)(Cc2ccncc2)CC1.
What is the InChIKey of 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one?
The InChIKey is MVXVYEDMRGAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-14-11-20-10-13(15(14)22)16(23)21-7-3-17(24,4-8-21)9-12-1-5-19-6-2-12/h1-2,5-6,10-11,24H,3-4,7-9H2,(H,20,22).
What are the key properties of 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one?
3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one has a molecular weight of 347.80 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one is sourced from PubChem (CID 139014116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).