[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C₂₃H₂₈N₆O — CID 129025807

About [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 129025807) has the molecular formula C₂₃H₂₈N₆O and a molecular weight of 404.52 g/mol. Its IUPAC name is [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 129025807
• Molecular Formula: C₂₃H₂₈N₆O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(NCC2[C@H](C)CCCN2C(=O)c2cc(C)ccc2-n2nccn2)nc1
• InChI: InChI=1S/C23H28N6O/c1-16-6-8-20(29-26-10-11-27-29)19(13-16)23(30)28-12-4-5-18(3)21(28)15-25-22-9-7-17(2)14-24-22/h6-11,13-14,18,21H,4-5,12,15H2,1-3H3,(H,24,25)/t18-,21?/m1/s1
• InChIKey: WBTXYPRRDPEDHA-ITUIMRKVSA-N
• XLogP: 3.63
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 129025807) is [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(NCC2[C@H](C)CCCN2C(=O)c2cc(C)ccc2-n2nccn2)nc1.

What is the InChIKey of [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is WBTXYPRRDPEDHA-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-6-8-20(29-26-10-11-27-29)19(13-16)23(30)28-12-4-5-18(3)21(28)15-25-22-9-7-17(2)14-24-22/h6-11,13-14,18,21H,4-5,12,15H2,1-3H3,(H,24,25)/t18-,21?/m1/s1.

What are the key properties of [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 404.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 129025807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129025807 — identifiers, structure, computed properties (public domain)

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