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

C30H34N8O3 — CID 67911737

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

8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911737) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 67911737
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)OC)c1=O
• InChI: InChI=1S/C30H34N8O3/c1-4-36-29(39)25-28(38(30(36)40)19(2)41-3)31-27(22-10-6-5-7-11-22)37(25)18-20-14-16-21(17-15-20)23-12-8-9-13-24(23)26-32-34-35-33-26/h8-9,12-17,19,22H,4-7,10-11,18H2,1-3H3,(H,32,33,34,35)
• InChIKey: LZWXYURAHLSTNJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911737) is 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

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

The canonical SMILES for 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)OC)c1=O.

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

The InChIKey is LZWXYURAHLSTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-4-36-29(39)25-28(38(30(36)40)19(2)41-3)31-27(22-10-6-5-7-11-22)37(25)18-20-14-16-21(17-15-20)23-12-8-9-13-24(23)26-32-34-35-33-26/h8-9,12-17,19,22H,4-7,10-11,18H2,1-3H3,(H,32,33,34,35).

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

8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 554.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).