3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

C22H28N6O3 — CID 110085676

About 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (PubChem CID 110085676) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
• PubChem CID: 110085676
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
• SMILES: Cc1cn(CC(=O)N2CCCC(C)(C(=O)Nc3cccc(N4CCCC4=O)c3)C2)nn1
• InChI: InChI=1S/C22H28N6O3/c1-16-13-27(25-24-16)14-20(30)26-10-5-9-22(2,15-26)21(31)23-17-6-3-7-18(12-17)28-11-4-8-19(28)29/h3,6-7,12-13H,4-5,8-11,14-15H2,1-2H3,(H,23,31)
• InChIKey: ICMSDPCNOOEJQT-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (CID 110085676) is 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is Cc1cn(CC(=O)N2CCCC(C)(C(=O)Nc3cccc(N4CCCC4=O)c3)C2)nn1.

What is the InChIKey of 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The InChIKey is ICMSDPCNOOEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-16-13-27(25-24-16)14-20(30)26-10-5-9-22(2,15-26)21(31)23-17-6-3-7-18(12-17)28-11-4-8-19(28)29/h3,6-7,12-13H,4-5,8-11,14-15H2,1-2H3,(H,23,31).

What are the key properties of 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-(4-methyltriazol-1-yl)acetyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 110085676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).