1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone

C26H29N3O — CID 110253844

About 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone

1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 110253844) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
• PubChem CID: 110253844
• Molecular Formula: C26H29N3O
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.23
• IUPAC Name: 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
• SMILES: Cc1cc(Cc2ccccc2C)cc(C2CCCN(C(=O)Cc3ccncc3)C2)n1
• InChI: InChI=1S/C26H29N3O/c1-19-6-3-4-7-23(19)15-22-14-20(2)28-25(16-22)24-8-5-13-29(18-24)26(30)17-21-9-11-27-12-10-21/h3-4,6-7,9-12,14,16,24H,5,8,13,15,17-18H2,1-2H3
• InChIKey: VHLOATWZEVZKPQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone?

The IUPAC name of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone (CID 110253844) is 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone.

What is the SMILES notation for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone?

The canonical SMILES for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone is Cc1cc(Cc2ccccc2C)cc(C2CCCN(C(=O)Cc3ccncc3)C2)n1.

What is the InChIKey of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone?

The InChIKey is VHLOATWZEVZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-19-6-3-4-7-23(19)15-22-14-20(2)28-25(16-22)24-8-5-13-29(18-24)26(30)17-21-9-11-27-12-10-21/h3-4,6-7,9-12,14,16,24H,5,8,13,15,17-18H2,1-2H3.

What are the key properties of 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone?

1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 399.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 110253844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).