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

C29H30N8O3 — CID 67947172

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

[7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate (PubChem CID 67947172) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
• PubChem CID: 67947172
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
• SMILES: CC(C)c1nc2c(OC(=O)C3CCCCC3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H30N8O3/c1-17(2)26-30-23-24(27(38)33-34-28(23)40-29(39)20-8-4-3-5-9-20)37(26)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)25-31-35-36-32-25/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,33,38)(H,31,32,35,36)
• InChIKey: WEQJFPCSXXRTIB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate (CID 67947172) is [7-oxo-2-propan-2-yl-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 [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate?

The canonical SMILES for [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate is CC(C)c1nc2c(OC(=O)C3CCCCC3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is WEQJFPCSXXRTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-17(2)26-30-23-24(27(38)33-34-28(23)40-29(39)20-8-4-3-5-9-20)37(26)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)25-31-35-36-32-25/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,33,38)(H,31,32,35,36).

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

[7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate has a molecular weight of 538.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate is sourced from PubChem (CID 67947172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).