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

C28H30N4O3 — CID 67946931

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

2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 67946931) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
• PubChem CID: 67946931
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
• SMILES: CC(C)c1nc2c(C3CCCCC3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C28H30N4O3/c1-17(2)26-29-24-23(20-8-4-3-5-9-20)30-31-27(33)25(24)32(26)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)28(34)35/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: JKNDHYHTKQMSAI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (CID 67946931) is 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is CC(C)c1nc2c(C3CCCCC3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is JKNDHYHTKQMSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17(2)26-29-24-23(20-8-4-3-5-9-20)30-31-27(33)25(24)32(26)16-18-12-14-19(15-13-18)21-10-6-7-11-22(21)28(34)35/h6-7,10-15,17,20H,3-5,8-9,16H2,1-2H3,(H,31,33)(H,34,35).

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

2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 67946931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).