3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid

C32H40N4O5 — CID 156541500

About 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156541500) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 156541500
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C(C)(C)c3ccc(CC(C)(C)C(=O)O)cc3)n2)C1
• InChI: InChI=1S/C32H40N4O5/c1-6-40-25-11-7-8-12-26(25)41-24-10-9-17-36(21-24)28-20-33-19-27(34-28)35-29(37)32(4,5)23-15-13-22(14-16-23)18-31(2,3)30(38)39/h7-8,11-16,19-20,24H,6,9-10,17-18,21H2,1-5H3,(H,38,39)(H,34,35,37)
• InChIKey: MKKXKYRGOHVGNO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid (CID 156541500) is 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)C(C)(C)c3ccc(CC(C)(C)C(=O)O)cc3)n2)C1.

What is the InChIKey of 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?

The InChIKey is MKKXKYRGOHVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-6-40-25-11-7-8-12-26(25)41-24-10-9-17-36(21-24)28-20-33-19-27(34-28)35-29(37)32(4,5)23-15-13-22(14-16-23)18-31(2,3)30(38)39/h7-8,11-16,19-20,24H,6,9-10,17-18,21H2,1-5H3,(H,38,39)(H,34,35,37).

What are the key properties of 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid?

3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 560.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156541500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).