8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C32H36N8O2 — CID 67911772

About 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911772) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 67911772
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCCn1c(=O)n(CC2CC2)c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H36N8O2/c1-2-18-38-30-27(31(41)40(32(38)42)20-21-12-13-21)39(29(33-30)24-8-4-3-5-9-24)19-22-14-16-23(17-15-22)25-10-6-7-11-26(25)28-34-36-37-35-28/h6-7,10-11,14-17,21,24H,2-5,8-9,12-13,18-20H2,1H3,(H,34,35,36,37)
• InChIKey: KLMUOBNTSIONCL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911772) is 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCn1c(=O)n(CC2CC2)c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The InChIKey is KLMUOBNTSIONCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-2-18-38-30-27(31(41)40(32(38)42)20-21-12-13-21)39(29(33-30)24-8-4-3-5-9-24)19-22-14-16-23(17-15-22)25-10-6-7-11-26(25)28-34-36-37-35-28/h6-7,10-11,14-17,21,24H,2-5,8-9,12-13,18-20H2,1H3,(H,34,35,36,37).

What are the key properties of 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 564.69 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).