6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione

C27H32N4O5 — CID 91433475

About 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione

6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (PubChem CID 91433475) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• PubChem CID: 91433475
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)c(OC)cc1O
• InChI: InChI=1S/C27H32N4O5/c1-3-17-13-18(23(35-2)15-21(17)32)9-10-27(19-7-4-5-8-19)16-22(33)20(25(34)36-27)14-24-29-26-28-11-6-12-31(26)30-24/h6,11-13,15,19-20,32H,3-5,7-10,14,16H2,1-2H3
• InChIKey: DTSAXILYZLHPPV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (CID 91433475) is 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)c(OC)cc1O.

What is the InChIKey of 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The InChIKey is DTSAXILYZLHPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-3-17-13-18(23(35-2)15-21(17)32)9-10-27(19-7-4-5-8-19)16-22(33)20(25(34)36-27)14-24-29-26-28-11-6-12-31(26)30-24/h6,11-13,15,19-20,32H,3-5,7-10,14,16H2,1-2H3.

What are the key properties of 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione has a molecular weight of 492.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is sourced from PubChem (CID 91433475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).