4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C28H36N4O5 — CID 156541628

About 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 156541628) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 156541628
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)CC34CCC(C(=O)O)(CC3)CC4)n2)C1
• InChI: InChI=1S/C28H36N4O5/c1-2-36-21-7-3-4-8-22(21)37-20-6-5-15-32(19-20)24-18-29-17-23(30-24)31-25(33)16-27-9-12-28(13-10-27,14-11-27)26(34)35/h3-4,7-8,17-18,20H,2,5-6,9-16,19H2,1H3,(H,34,35)(H,30,31,33)
• InChIKey: XIUAZDVKRVTPQV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 156541628) is 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)CC34CCC(C(=O)O)(CC3)CC4)n2)C1.

What is the InChIKey of 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is XIUAZDVKRVTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-2-36-21-7-3-4-8-22(21)37-20-6-5-15-32(19-20)24-18-29-17-23(30-24)31-25(33)16-27-9-12-28(13-10-27,14-11-27)26(34)35/h3-4,7-8,17-18,20H,2,5-6,9-16,19H2,1H3,(H,34,35)(H,30,31,33).

What are the key properties of 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 156541628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).