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

C29H33ClN4O5 — CID 91239346

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 91239346) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• PubChem CID: 91239346
• Molecular Formula: C29H33ClN4O5
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.21
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• 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/h6-7,10,13-14,16,19-20H,4-5,8-9,11-12,15,17H2,1-3H3
• InChIKey: KPOGCLQLTSUEMR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 105.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 91239346) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione.

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

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

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

The InChIKey is KPOGCLQLTSUEMR-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/h6-7,10,13-14,16,19-20H,4-5,8-9,11-12,15,17H2,1-3H3.

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 553.06 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).