[4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate

C39H44N8O4 — CID 67947139

About [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate

[4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate (PubChem CID 67947139) has the molecular formula C39H44N8O4 and a molecular weight of 688.83 g/mol. Its IUPAC name is [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate
• PubChem CID: 67947139
• Molecular Formula: C39H44N8O4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.35
• IUPAC Name: [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate
• SMILES: O=C(Oc1nnc(OC(=O)C2CCCCC2)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1CCCCC1
• InChI: InChI=1S/C39H44N8O4/c48-38(28-14-6-2-7-15-28)50-36-32-33(37(44-43-36)51-39(49)29-16-8-3-9-17-29)47(35(40-32)27-12-4-1-5-13-27)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)34-41-45-46-42-34/h10-11,18-23,27-29H,1-9,12-17,24H2,(H,41,42,45,46)
• InChIKey: HCOKALUUKCWHQN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 150.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate?

The IUPAC name of [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate (CID 67947139) is [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate.

What is the SMILES notation for [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate?

The canonical SMILES for [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate is O=C(Oc1nnc(OC(=O)C2CCCCC2)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1CCCCC1.

What is the InChIKey of [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate?

The InChIKey is HCOKALUUKCWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O4/c48-38(28-14-6-2-7-15-28)50-36-32-33(37(44-43-36)51-39(49)29-16-8-3-9-17-29)47(35(40-32)27-12-4-1-5-13-27)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)34-41-45-46-42-34/h10-11,18-23,27-29H,1-9,12-17,24H2,(H,41,42,45,46).

What are the key properties of [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate?

[4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate has a molecular weight of 688.83 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate is sourced from PubChem (CID 67947139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).