[4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone

C23H28N6O — CID 95114862

About [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone

[4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone (PubChem CID 95114862) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone
• PubChem CID: 95114862
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone
• SMILES: Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3nnc4ccccn34)C2)CC1
• InChI: InChI=1S/C23H28N6O/c1-18-7-2-3-9-20(18)26-13-15-27(16-14-26)22(30)19-8-6-11-28(17-19)23-25-24-21-10-4-5-12-29(21)23/h2-5,7,9-10,12,19H,6,8,11,13-17H2,1H3/t19-/m1/s1
• InChIKey: XQXSOVVEJZDRSJ-LJQANCHMSA-N
• XLogP: 2.60
• TPSA: 56.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone?

The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone (CID 95114862) is [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone.

What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone?

The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone is Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3nnc4ccccn34)C2)CC1.

What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone?

The InChIKey is XQXSOVVEJZDRSJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N6O/c1-18-7-2-3-9-20(18)26-13-15-27(16-14-26)22(30)19-8-6-11-28(17-19)23-25-24-21-10-4-5-12-29(21)23/h2-5,7,9-10,12,19H,6,8,11,13-17H2,1H3/t19-/m1/s1.

What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone?

[4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone has a molecular weight of 404.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylphenyl)piperazin-1-yl]-[(3R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 95114862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).