1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C27H35N7O2 — CID 20920517

About 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 20920517) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 20920517
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCCCN5CCCC5=O)C4)nnc(C)c3c2C)cc1
• InChI: InChI=1S/C27H35N7O2/c1-18-9-11-22(12-10-18)34-20(3)24-19(2)29-30-26(25(24)31-34)33-15-4-7-21(17-33)27(36)28-13-6-16-32-14-5-8-23(32)35/h9-12,21H,4-8,13-17H2,1-3H3,(H,28,36)
• InChIKey: VVXXUELHXPQAIN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 20920517) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCCCN5CCCC5=O)C4)nnc(C)c3c2C)cc1.

What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The InChIKey is VVXXUELHXPQAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18-9-11-22(12-10-18)34-20(3)24-19(2)29-30-26(25(24)31-34)33-15-4-7-21(17-33)27(36)28-13-6-16-32-14-5-8-23(32)35/h9-12,21H,4-8,13-17H2,1-3H3,(H,28,36).

What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 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]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 20920517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).