[3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone

C33H41N7O — CID 134516231

About [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone

[3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone (PubChem CID 134516231) has the molecular formula C33H41N7O and a molecular weight of 551.74 g/mol. Its IUPAC name is [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
• PubChem CID: 134516231
• Molecular Formula: C33H41N7O
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.34
• IUPAC Name: [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
• SMILES: Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(CN(C)Cc6ccccc6)C5)CC4)nnc(C)c3c2C)cc1
• InChI: InChI=1S/C33H41N7O/c1-23-10-12-29(13-11-23)40-25(3)30-24(2)34-35-32(31(30)36-40)38-18-15-28(16-19-38)33(41)39-17-14-27(22-39)21-37(4)20-26-8-6-5-7-9-26/h5-13,27-28H,14-22H2,1-4H3
• InChIKey: ULUKAZOTYNPTCU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?

The IUPAC name of [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone (CID 134516231) is [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone.

What is the SMILES notation for [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?

The canonical SMILES for [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone is Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(CN(C)Cc6ccccc6)C5)CC4)nnc(C)c3c2C)cc1.

What is the InChIKey of [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?

The InChIKey is ULUKAZOTYNPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O/c1-23-10-12-29(13-11-23)40-25(3)30-24(2)34-35-32(31(30)36-40)38-18-15-28(16-19-38)33(41)39-17-14-27(22-39)21-37(4)20-26-8-6-5-7-9-26/h5-13,27-28H,14-22H2,1-4H3.

What are the key properties of [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone?

[3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone has a molecular weight of 551.74 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 134516231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).