2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one

C29H33ClN4O5 — CID 58764201

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one (PubChem CID 58764201) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one
• PubChem CID: 58764201
• Molecular Formula: C29H33ClN4O5
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc(-c4ccccn4)nn3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C29H33ClN4O5/c1-34-26(32-27(33-34)22-10-6-7-13-31-22)15-20-23(35)17-29(39-28(20)36,19-8-4-5-9-19)12-11-18-14-21(30)25(38-3)16-24(18)37-2/h6-7,10,13-14,16,19,35H,4-5,8-9,11-12,15,17H2,1-3H3
• InChIKey: NOQHDUZYZKBCCI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one?

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one (CID 58764201) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one.

What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one?

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Cc3nc(-c4ccccn4)nn3C)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one?

The InChIKey is NOQHDUZYZKBCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c1-34-26(32-27(33-34)22-10-6-7-13-31-22)15-20-23(35)17-29(39-28(20)36,19-8-4-5-9-19)12-11-18-14-21(30)25(38-3)16-24(18)37-2/h6-7,10,13-14,16,19,35H,4-5,8-9,11-12,15,17H2,1-3H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one?

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one has a molecular weight of 553.06 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 58764201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).