2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

C29H32N4O6 — CID 54109230

About 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 54109230) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 54109230
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
• SMILES: COCOc1nnc(OCOC)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H32N4O6/c1-36-17-38-27-24-25(28(32-31-27)39-18-37-2)33(26(30-24)21-8-4-3-5-9-21)16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29(34)35/h6-7,10-15,21H,3-5,8-9,16-18H2,1-2H3,(H,34,35)
• InChIKey: NFXFBTGHMACWGQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (CID 54109230) is 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is COCOc1nnc(OCOC)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is NFXFBTGHMACWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-36-17-38-27-24-25(28(32-31-27)39-18-37-2)33(26(30-24)21-8-4-3-5-9-21)16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29(34)35/h6-7,10-15,21H,3-5,8-9,16-18H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 532.60 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54109230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).