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

C29H39ClN4O6S — CID 58762614

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (PubChem CID 58762614) has the molecular formula C29H39ClN4O6S and a molecular weight of 607.17 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
• PubChem CID: 58762614
• Molecular Formula: C29H39ClN4O6S
• Molecular Weight: 607.17 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CCN4CCOCC4)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C29H39ClN4O6S/c1-33-25(9-11-34-12-14-39-15-13-34)31-32-28(33)41-26-22(35)18-29(40-27(26)36,20-6-4-5-7-20)10-8-19-16-21(30)24(38-3)17-23(19)37-2/h16-17,20,35H,4-15,18H2,1-3H3
• InChIKey: WZUKVXALSJJJHC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.17
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one (CID 58762614) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one.

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

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnc(CCN4CCOCC4)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is WZUKVXALSJJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O6S/c1-33-25(9-11-34-12-14-39-15-13-34)31-32-28(33)41-26-22(35)18-29(40-27(26)36,20-6-4-5-7-20)10-8-19-16-21(30)24(38-3)17-23(19)37-2/h16-17,20,35H,4-15,18H2,1-3H3.

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one has a molecular weight of 607.17 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-[[4-methyl-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).