2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone

C27H33N5O4 — CID 46612910

About 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 46612910) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
• PubChem CID: 46612910
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
• SMILES: CCOc1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)ccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C27H33N5O4/c1-2-35-23-18-21(9-10-22(23)36-19-25(33)30-13-5-3-6-14-30)27(34)31-16-11-20(12-17-31)26-29-28-24-8-4-7-15-32(24)26/h4,7-10,15,18,20H,2-3,5-6,11-14,16-17,19H2,1H3
• InChIKey: KLBVAPCFTQSEJV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 89.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone (CID 46612910) is 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone is CCOc1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)ccc1OCC(=O)N1CCCCC1.

What is the InChIKey of 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?

The InChIKey is KLBVAPCFTQSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-2-35-23-18-21(9-10-22(23)36-19-25(33)30-13-5-3-6-14-30)27(34)31-16-11-20(12-17-31)26-29-28-24-8-4-7-15-32(24)26/h4,7-10,15,18,20H,2-3,5-6,11-14,16-17,19H2,1H3.

What are the key properties of 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?

2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 491.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 46612910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).