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

C29H34N6O2 — CID 20920529

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

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 20920529) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 20920529
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)C2)cc1
• InChI: InChI=1S/C29H34N6O2/c1-5-37-25-14-10-22(11-15-25)17-30-29(36)23-7-6-16-34(18-23)28-27-26(20(3)31-32-28)21(4)35(33-27)24-12-8-19(2)9-13-24/h8-15,23H,5-7,16-18H2,1-4H3,(H,30,36)
• InChIKey: XMOXUGSTSHGWOZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide (CID 20920529) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)C2)cc1.

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

The InChIKey is XMOXUGSTSHGWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-5-37-25-14-10-22(11-15-25)17-30-29(36)23-7-6-16-34(18-23)28-27-26(20(3)31-32-28)21(4)35(33-27)24-12-8-19(2)9-13-24/h8-15,23H,5-7,16-18H2,1-4H3,(H,30,36).

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

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.67, 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-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20920529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).