[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C18H24N4O3 — CID 155508898

IUPAC[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC[C@H]1O
InChIInChI=1S/C18H24N4O3/c1-2-8-18(11-23)10-22(9-7-15(18)24)17(25)14-6-4-3-5-13(14)16-19-12-20-21-16/h3-6,12,15,23-24H,2,7-11H2,1H3,(H,19,20,21)/t15-,18+/m1/s1
InChIKeyQDGUEMPDBRZVRK-QAPCUYQASA-N
MW344.42 g/mol
LogP1.46
Rot. Bonds5

About [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 155508898) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID155508898
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC[C@H]1O
InChIInChI=1S/C18H24N4O3/c1-2-8-18(11-23)10-22(9-7-15(18)24)17(25)14-6-4-3-5-13(14)16-19-12-20-21-16/h3-6,12,15,23-24H,2,7-11H2,1H3,(H,19,20,21)/t15-,18+/m1/s1
InChIKeyQDGUEMPDBRZVRK-QAPCUYQASA-N
XLogP1.46
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dihydro-2-benzofuran-4-yl-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 157012803
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155918250
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 119067365
[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56910306
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 155508898) is [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is CCC[C@@]1(CO)CN(C(=O)c2ccccc2-c2ncn[nH]2)CC[C@H]1O.
What is the InChIKey of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is QDGUEMPDBRZVRK-QAPCUYQASA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-8-18(11-23)10-22(9-7-15(18)24)17(25)14-6-4-3-5-13(14)16-19-12-20-21-16/h3-6,12,15,23-24H,2,7-11H2,1H3,(H,19,20,21)/t15-,18+/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 344.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 155508898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).