2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

C45H52N15O2+ — CID 174268287

About 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (PubChem CID 174268287) has the molecular formula C45H52N15O2+ and a molecular weight of 835.01 g/mol. Its IUPAC name is 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.

Molecular Properties

• Compound Name: 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
• PubChem CID: 174268287
• Molecular Formula: C45H52N15O2+
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.44
• IUPAC Name: 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
• SMILES: CC1(C)CC(n2cnc3cc(-c4ncc(-c5c[nH][n+](CC6(C)CC(n7ccc8cc(-c9ncc(-c%10cn[nH]c%10)cc9O)nnc87)CC(C)(C)N6)c5)cc4O)nnc32)CC(C)(C)N1
• InChI: InChI=1S/C45H51N15O2/c1-42(2)14-31(15-43(3,4)56-42)60-25-48-35-13-34(53-55-41(35)60)39-37(62)12-28(19-47-39)30-22-51-58(23-30)24-45(7)17-32(16-44(5,6)57-45)59-9-8-26-10-33(52-54-40(26)59)38-36(61)11-27(18-46-38)29-20-49-50-21-29/h8-13,18-23,25,31-32,56-57H,14-17,24H2,1-7H3,(H3,49,50,52,53,61,62)/p+1
• InChIKey: LFSJPCWNFSPFOZ-UHFFFAOYSA-O
• XLogP: 6.42
• TPSA: 212.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The IUPAC name of 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (CID 174268287) is 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.

What is the SMILES notation for 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The canonical SMILES for 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is CC1(C)CC(n2cnc3cc(-c4ncc(-c5c[nH][n+](CC6(C)CC(n7ccc8cc(-c9ncc(-c%10cn[nH]c%10)cc9O)nnc87)CC(C)(C)N6)c5)cc4O)nnc32)CC(C)(C)N1.

What is the InChIKey of 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

The InChIKey is LFSJPCWNFSPFOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H51N15O2/c1-42(2)14-31(15-43(3,4)56-42)60-25-48-35-13-34(53-55-41(35)60)39-37(62)12-28(19-47-39)30-22-51-58(23-30)24-45(7)17-32(16-44(5,6)57-45)59-9-8-26-10-33(52-54-40(26)59)38-36(61)11-27(18-46-38)29-20-49-50-21-29/h8-13,18-23,25,31-32,56-57H,14-17,24H2,1-7H3,(H3,49,50,52,53,61,62)/p+1.

What are the key properties of 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?

2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol has a molecular weight of 835.01 g/mol, XLogP of 6.42, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[[4-[5-hydroxy-6-[7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-3-pyridinyl]-1H-pyrazol-2-ium-2-yl]methyl]-2,6,6-trimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is sourced from PubChem (CID 174268287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).