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

C28H32ClN5O5 — CID 91053286

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyrazin-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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (PubChem CID 91053286) has the molecular formula C28H32ClN5O5 and a molecular weight of 554.05 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyrazin-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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• PubChem CID: 91053286
• Molecular Formula: C28H32ClN5O5
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.21
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(-c4cnccn4)nn3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H32ClN5O5/c1-34-25(32-26(33-34)21-16-30-10-11-31-21)13-19-22(35)15-28(39-27(19)36,18-6-4-5-7-18)9-8-17-12-20(29)24(38-3)14-23(17)37-2/h10-12,14,16,18-19H,4-9,13,15H2,1-3H3
• InChIKey: MGJHJDDOKTVNHX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-pyrazin-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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione (CID 91053286) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyrazin-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-pyrazin-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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc(-c4cnccn4)nn3C)C(=O)O2)cc1Cl.

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

The InChIKey is MGJHJDDOKTVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5/c1-34-25(32-26(33-34)21-16-30-10-11-31-21)13-19-22(35)15-28(39-27(19)36,18-6-4-5-7-18)9-8-17-12-20(29)24(38-3)14-23(17)37-2/h10-12,14,16,18-19H,4-9,13,15H2,1-3H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(2-methyl-5-pyrazin-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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione has a molecular weight of 554.05 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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-pyrazin-2-yl-1,2,4-triazol-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91053286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).