6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione

C29H36N4O5 — CID 11443799

About 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 11443799) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 11443799
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OC)cc1O
• InChI: InChI=1S/C29H36N4O5/c1-5-19-13-20(25(37-4)15-23(19)34)10-11-29(21-8-6-7-9-21)16-24(35)22(27(36)38-29)14-26-31-28-30-17(2)12-18(3)33(28)32-26/h12-13,15,21-22,34H,5-11,14,16H2,1-4H3
• InChIKey: XBKVMRFQOUNSSP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.25
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-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione (CID 11443799) is 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OC)cc1O.

What is the InChIKey of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione?

The InChIKey is XBKVMRFQOUNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-5-19-13-20(25(37-4)15-23(19)34)10-11-29(21-8-6-7-9-21)16-24(35)22(27(36)38-29)14-26-31-28-30-17(2)12-18(3)33(28)32-26/h12-13,15,21-22,34H,5-11,14,16H2,1-4H3.

What are the key properties of 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione?

6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 520.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11443799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).