N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C23H28N8O — CID 112827867

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 112827867) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
• PubChem CID: 112827867
• Molecular Formula: C23H28N8O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.24
• IUPAC Name: N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
• SMILES: CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(c2ccc3nncn3n2)CC1
• InChI: InChI=1S/C23H28N8O/c1-28(2)13-14-30(16-19-5-3-18(15-24)4-6-19)23(32)20-9-11-29(12-10-20)22-8-7-21-26-25-17-31(21)27-22/h3-8,17,20H,9-14,16H2,1-2H3
• InChIKey: OLCOXITUZRKCMZ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 93.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 112827867) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C1CCN(c2ccc3nncn3n2)CC1.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The InChIKey is OLCOXITUZRKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-28(2)13-14-30(16-19-5-3-18(15-24)4-6-19)23(32)20-9-11-29(12-10-20)22-8-7-21-26-25-17-31(21)27-22/h3-8,17,20H,9-14,16H2,1-2H3.

What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 112827867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).