6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione

C29H39ClN4O6S — CID 90775823

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (PubChem CID 90775823) has the molecular formula C29H39ClN4O6S and a molecular weight of 607.17 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• PubChem CID: 90775823
• Molecular Formula: C29H39ClN4O6S
• Molecular Weight: 607.17 g/mol
• Exact Mass: 606.23
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(C)n3CCN3CCOCC3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C29H39ClN4O6S/c1-19-31-32-28(34(19)11-10-33-12-14-39-15-13-33)41-26-23(35)18-29(40-27(26)36,21-6-4-5-7-21)9-8-20-16-22(30)25(38-3)17-24(20)37-2/h16-17,21,26H,4-15,18H2,1-3H3
• InChIKey: JBTWSSBLPCSUGN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.01 Ų
• 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	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione (CID 90775823) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione.

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

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(C)n3CCN3CCOCC3)C(=O)O2)cc1Cl.

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

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

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione has a molecular weight of 607.17 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 90775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).