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

C31H36N8O2 — CID 54567126

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

8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54567126) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 54567126
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)c1=O
• InChI: InChI=1S/C31H36N8O2/c1-3-18-37-29-26(30(40)38(19-4-2)31(37)41)39(28(32-29)23-10-6-5-7-11-23)20-21-14-16-22(17-15-21)24-12-8-9-13-25(24)27-33-35-36-34-27/h8-9,12-17,23H,3-7,10-11,18-20H2,1-2H3,(H,33,34,35,36)
• InChIKey: ZUQGEYUAKSCRPF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
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-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54567126) is 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

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

The canonical SMILES for 8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCC)c1=O.

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

The InChIKey is ZUQGEYUAKSCRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-18-37-29-26(30(40)38(19-4-2)31(37)41)39(28(32-29)23-10-6-5-7-11-23)20-21-14-16-22(17-15-21)24-12-8-9-13-25(24)27-33-35-36-34-27/h8-9,12-17,23H,3-7,10-11,18-20H2,1-2H3,(H,33,34,35,36).

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

8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 552.68 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-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54567126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).