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

C21H22N4O3 — CID 50911072

IUPAC(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccncc4)nn3)O2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-4-2-16(3-5-18)21-13-17(26)12-19(28-21)8-11-25-14-20(23-24-25)15-6-9-22-10-7-15/h2-7,9-10,14,19,21H,8,11-13H2,1H3/t19-,21-/m1/s1
InChIKeyIRTHISARUVTSTH-TZIWHRDSSA-N
MW378.43 g/mol
LogP3.23
Rot. Bonds6

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

(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one (PubChem CID 50911072) 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-4-yltriazol-1-yl)ethyl]oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one
PubChem CID50911072
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccncc4)nn3)O2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-4-2-16(3-5-18)21-13-17(26)12-19(28-21)8-11-25-14-20(23-24-25)15-6-9-22-10-7-15/h2-7,9-10,14,19,21H,8,11-13H2,1H3/t19-,21-/m1/s1
InChIKeyIRTHISARUVTSTH-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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one?
The IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one (CID 50911072) is (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one.
What is the SMILES notation for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one?
The canonical SMILES for (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccncc4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one?
The InChIKey is IRTHISARUVTSTH-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-4-2-16(3-5-18)21-13-17(26)12-19(28-21)8-11-25-14-20(23-24-25)15-6-9-22-10-7-15/h2-7,9-10,14,19,21H,8,11-13H2,1H3/t19-,21-/m1/s1.
What are the key properties of (2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-yltriazol-1-yl)ethyl]oxan-4-one?
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-4-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-4-yltriazol-1-yl)ethyl]oxan-4-one is sourced from PubChem (CID 50911072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).