(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one

C21H22N4O3 — CID 50911071

IUPAC(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-6-4-15(5-7-18)21-12-17(26)11-19(28-21)8-10-25-14-20(23-24-25)16-3-2-9-22-13-16/h2-7,9,13-14,19,21H,8,10-12H2,1H3/t19-,21-/m1/s1
InChIKeyNLEMFZCDFURAAD-TZIWHRDSSA-N
MW378.43 g/mol
LogP3.23
Rot. Bonds6

About (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one

(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one (PubChem CID 50911071) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
PubChem CID50911071
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-6-4-15(5-7-18)21-12-17(26)11-19(28-21)8-10-25-14-20(23-24-25)16-3-2-9-22-13-16/h2-7,9,13-14,19,21H,8,10-12H2,1H3/t19-,21-/m1/s1
InChIKeyNLEMFZCDFURAAD-TZIWHRDSSA-N
XLogP3.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one with MolForge

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Related Compounds

3-[1-[8-(2-Phenylphenoxy)octyl]triazol-4-yl]pyridine
CID 86305868
3-[1-[7-(2-Phenylphenoxy)heptyl]triazol-4-yl]pyridine
CID 86305869
3-[1-[6-(2-Phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
N-ethyl-2-[(4-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164617958
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911069
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-one
CID 50911064
(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911066
(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911068
US10227327, Example 3
CID 117995744
(2-Phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
CID 50911065
(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911067

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one?
The IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one (CID 50911071) is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one.
What is the SMILES notation for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one?
The canonical SMILES for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one?
The InChIKey is NLEMFZCDFURAAD-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-6-4-15(5-7-18)21-12-17(26)11-19(28-21)8-10-25-14-20(23-24-25)16-3-2-9-22-13-16/h2-7,9,13-14,19,21H,8,10-12H2,1H3/t19-,21-/m1/s1.
What are the key properties of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one?
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one is sourced from PubChem (CID 50911071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).