(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

C15H21ClN2O3 — CID 155495563

IUPAC(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cncc(Cl)c2)CC[C@H]1O
InChIInChI=1S/C15H21ClN2O3/c1-2-4-15(10-19)9-18(5-3-13(15)20)14(21)11-6-12(16)8-17-7-11/h6-8,13,19-20H,2-5,9-10H2,1H3/t13-,15+/m1/s1
InChIKeyUHKGPSJJVYUVLR-HIFRSBDPSA-N
MW312.80 g/mol
LogP1.72
Rot. Bonds4

About (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (PubChem CID 155495563) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
PubChem CID155495563
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2cncc(Cl)c2)CC[C@H]1O
InChIInChI=1S/C15H21ClN2O3/c1-2-4-15(10-19)9-18(5-3-13(15)20)14(21)11-6-12(16)8-17-7-11/h6-8,13,19-20H,2-5,9-10H2,1H3/t13-,15+/m1/s1
InChIKeyUHKGPSJJVYUVLR-HIFRSBDPSA-N
XLogP1.72
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155504830
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 155506478
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949
1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155918250

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The IUPAC name of (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (CID 155495563) is (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2cncc(Cl)c2)CC[C@H]1O.
What is the InChIKey of (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The InChIKey is UHKGPSJJVYUVLR-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-2-4-15(10-19)9-18(5-3-13(15)20)14(21)11-6-12(16)8-17-7-11/h6-8,13,19-20H,2-5,9-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone has a molecular weight of 312.80 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 155495563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).