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

C29H34N6O2 — CID 20920527

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

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 20920527) 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-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 20920527
• 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-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
• SMILES: CCOc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)C1
• InChI: InChI=1S/C29H34N6O2/c1-5-37-25-11-7-6-9-22(25)17-30-29(36)23-10-8-16-34(18-23)28-27-26(20(3)31-32-28)21(4)35(33-27)24-14-12-19(2)13-15-24/h6-7,9,11-15,23H,5,8,10,16-18H2,1-4H3,(H,30,36)
• InChIKey: DZXLMXNOELZKLY-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-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide (CID 20920527) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-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-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)C1.

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

The InChIKey is DZXLMXNOELZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-5-37-25-11-7-6-9-22(25)17-30-29(36)23-10-8-16-34(18-23)28-27-26(20(3)31-32-28)21(4)35(33-27)24-14-12-19(2)13-15-24/h6-7,9,11-15,23H,5,8,10,16-18H2,1-4H3,(H,30,36).

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

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-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-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20920527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).