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

C22H29N3O3 — CID 50911067

IUPAC(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CC4CCCC4)nn3)O2)cc1
InChIInChI=1S/C22H29N3O3/c1-27-20-8-6-17(7-9-20)22-14-19(26)13-21(28-22)10-11-25-15-18(23-24-25)12-16-4-2-3-5-16/h6-9,15-16,21-22H,2-5,10-14H2,1H3/t21-,22-/m1/s1
InChIKeyBATYICDSYJXOAD-FGZHOGPDSA-N
MW383.49 g/mol
LogP3.90
Rot. Bonds7

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

(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one (PubChem CID 50911067) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
PubChem CID50911067
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CC4CCCC4)nn3)O2)cc1
InChIInChI=1S/C22H29N3O3/c1-27-20-8-6-17(7-9-20)22-14-19(26)13-21(28-22)10-11-25-15-18(23-24-25)12-16-4-2-3-5-16/h6-9,15-16,21-22H,2-5,10-14H2,1H3/t21-,22-/m1/s1
InChIKeyBATYICDSYJXOAD-FGZHOGPDSA-N
XLogP3.90
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The IUPAC name of (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one (CID 50911067) is (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one.
What is the SMILES notation for (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The canonical SMILES for (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CC4CCCC4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The InChIKey is BATYICDSYJXOAD-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-27-20-8-6-17(7-9-20)22-14-19(26)13-21(28-22)10-11-25-15-18(23-24-25)12-16-4-2-3-5-16/h6-9,15-16,21-22H,2-5,10-14H2,1H3/t21-,22-/m1/s1.
What are the key properties of (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
(2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one has a molecular weight of 383.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[2-[4-(cyclopentylmethyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one is sourced from PubChem (CID 50911067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).