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

C32H40N4O5 — CID 91506375

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

6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91506375) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 91506375
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OCC2CC2)cc1O
• InChI: InChI=1S/C32H40N4O5/c1-4-22-14-23(28(16-26(22)37)40-18-21-9-10-21)11-12-32(24-7-5-6-8-24)17-27(38)25(30(39)41-32)15-29-34-31-33-19(2)13-20(3)36(31)35-29/h13-14,16,21,24-25,37H,4-12,15,17-18H2,1-3H3
• InChIKey: VTLHWTMORGMOKT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.03
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-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91506375) is 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

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

The canonical SMILES for 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)c(OCC2CC2)cc1O.

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

The InChIKey is VTLHWTMORGMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-4-22-14-23(28(16-26(22)37)40-18-21-9-10-21)11-12-32(24-7-5-6-8-24)17-27(38)25(30(39)41-32)15-29-34-31-33-19(2)13-20(3)36(31)35-29/h13-14,16,21,24-25,37H,4-12,15,17-18H2,1-3H3.

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

6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 560.70 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[2-(cyclopropylmethoxy)-5-ethyl-4-hydroxyphenyl]ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91506375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).