9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C28H29N5O3 — CID 129140175

About 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140175) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
• PubChem CID: 129140175
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
• SMILES: CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CC5(CCCO5)C4)cc3)c2n1
• InChI: InChI=1S/C28H29N5O3/c1-18(2)21-6-3-4-7-22(21)24-29-14-23-25(31-24)33(27(35)30-23)15-19-8-10-20(11-9-19)26(34)32-16-28(17-32)12-5-13-36-28/h3-4,6-11,14,18H,5,12-13,15-17H2,1-2H3,(H,30,35)
• InChIKey: RAQGJODOLACLDV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?

The IUPAC name of 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140175) is 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

What is the SMILES notation for 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?

The canonical SMILES for 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CC5(CCCO5)C4)cc3)c2n1.

What is the InChIKey of 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?

The InChIKey is RAQGJODOLACLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-18(2)21-6-3-4-7-22(21)24-29-14-23-25(31-24)33(27(35)30-23)15-19-8-10-20(11-9-19)26(34)32-16-28(17-32)12-5-13-36-28/h3-4,6-11,14,18H,5,12-13,15-17H2,1-2H3,(H,30,35).

What are the key properties of 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?

9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 483.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-(5-oxa-2-azaspiro[3.4]octane-2-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).