[2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate

C32H34N8O3 — CID 67946847

About [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate

[2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate (PubChem CID 67946847) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
• PubChem CID: 67946847
• Molecular Formula: C32H34N8O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
• SMILES: O=C(Oc1n[nH]c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1CCCCC1
• InChI: InChI=1S/C32H34N8O3/c41-30-27-26(31(37-36-30)43-32(42)23-11-5-2-6-12-23)33-29(22-9-3-1-4-10-22)40(27)19-20-15-17-21(18-16-20)24-13-7-8-14-25(24)28-34-38-39-35-28/h7-8,13-18,22-23H,1-6,9-12,19H2,(H,36,41)(H,34,35,38,39)
• InChIKey: WXQJZGLWCLOMTR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate?

The IUPAC name of [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate (CID 67946847) is [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate.

What is the SMILES notation for [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate?

The canonical SMILES for [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate is O=C(Oc1n[nH]c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1CCCCC1.

What is the InChIKey of [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate?

The InChIKey is WXQJZGLWCLOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3/c41-30-27-26(31(37-36-30)43-32(42)23-11-5-2-6-12-23)33-29(22-9-3-1-4-10-22)40(27)19-20-15-17-21(18-16-20)24-13-7-8-14-25(24)28-34-38-39-35-28/h7-8,13-18,22-23H,1-6,9-12,19H2,(H,36,41)(H,34,35,38,39).

What are the key properties of [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate?

[2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate has a molecular weight of 578.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate is sourced from PubChem (CID 67946847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).