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

C27H34N4O5 — CID 156541147

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

4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 156541147) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 156541147
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C34CCC(C(=O)O)(CC3)CC4)n2)C1
• InChI: InChI=1S/C27H34N4O5/c1-2-35-20-7-3-4-8-21(20)36-19-6-5-15-31(18-19)23-17-28-16-22(29-23)30-24(32)26-9-12-27(13-10-26,14-11-26)25(33)34/h3-4,7-8,16-17,19H,2,5-6,9-15,18H2,1H3,(H,33,34)(H,29,30,32)
• InChIKey: ZGVUQQKDZBFREZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 156541147) is 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

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

The canonical SMILES for 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C34CCC(C(=O)O)(CC3)CC4)n2)C1.

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

The InChIKey is ZGVUQQKDZBFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-2-35-20-7-3-4-8-21(20)36-19-6-5-15-31(18-19)23-17-28-16-22(29-23)30-24(32)26-9-12-27(13-10-26,14-11-26)25(33)34/h3-4,7-8,16-17,19H,2,5-6,9-15,18H2,1H3,(H,33,34)(H,29,30,32).

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

4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 156541147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).