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

C30H36N8O2 — CID 67911852

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

methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate (PubChem CID 67911852) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate
• PubChem CID: 67911852
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate
• SMILES: COC(=O)CCN1Cc2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(C)C1
• InChI: InChI=1S/C30H36N8O2/c1-36-20-37(17-16-27(39)40-2)19-26-30(36)31-29(23-8-4-3-5-9-23)38(26)18-21-12-14-22(15-13-21)24-10-6-7-11-25(24)28-32-34-35-33-28/h6-7,10-15,23H,3-5,8-9,16-20H2,1-2H3,(H,32,33,34,35)
• InChIKey: PACXARBQZUKQDK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate (CID 67911852) is methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate.

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

The canonical SMILES for methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate is COC(=O)CCN1Cc2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(C)C1.

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

The InChIKey is PACXARBQZUKQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-36-20-37(17-16-27(39)40-2)19-26-30(36)31-29(23-8-4-3-5-9-23)38(26)18-21-12-14-22(15-13-21)24-10-6-7-11-25(24)28-32-34-35-33-28/h6-7,10-15,23H,3-5,8-9,16-20H2,1-2H3,(H,32,33,34,35).

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

methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate has a molecular weight of 540.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-cyclohexyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurin-1-yl]propanoate is sourced from PubChem (CID 67911852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).