[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone

C46H45N7O — CID 167698937

About [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone

[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone (PubChem CID 167698937) has the molecular formula C46H45N7O and a molecular weight of 711.91 g/mol. Its IUPAC name is [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone
• PubChem CID: 167698937
• Molecular Formula: C46H45N7O
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.37
• IUPAC Name: [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone
• SMILES: Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCc6cn(C(c7ccccc7)(c7ccccc7)c7ccccc7)cc65)CC4)nnc(C)c3c2C)cc1
• InChI: InChI=1S/C46H45N7O/c1-32-21-23-40(24-22-32)53-34(3)42-33(2)47-48-44(43(42)49-53)50-28-25-35(26-29-50)45(54)52-27-13-14-36-30-51(31-41(36)52)46(37-15-7-4-8-16-37,38-17-9-5-10-18-38)39-19-11-6-12-20-39/h4-12,15-24,30-31,35H,13-14,25-29H2,1-3H3
• InChIKey: FIMSUTMGTQMQTL-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone?

The IUPAC name of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone (CID 167698937) is [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone.

What is the SMILES notation for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone?

The canonical SMILES for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone is Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCc6cn(C(c7ccccc7)(c7ccccc7)c7ccccc7)cc65)CC4)nnc(C)c3c2C)cc1.

What is the InChIKey of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone?

The InChIKey is FIMSUTMGTQMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N7O/c1-32-21-23-40(24-22-32)53-34(3)42-33(2)47-48-44(43(42)49-53)50-28-25-35(26-29-50)45(54)52-27-13-14-36-30-51(31-41(36)52)46(37-15-7-4-8-16-37,38-17-9-5-10-18-38)39-19-11-6-12-20-39/h4-12,15-24,30-31,35H,13-14,25-29H2,1-3H3.

What are the key properties of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone?

[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone has a molecular weight of 711.91 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone is sourced from PubChem (CID 167698937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).