4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid

C28H32N4O5 — CID 156541358

About 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid

4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid (PubChem CID 156541358) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
• PubChem CID: 156541358
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)CCc3ccc(C(=O)O)c(C)c3)n2)C1
• InChI: InChI=1S/C28H32N4O5/c1-3-36-23-8-4-5-9-24(23)37-21-7-6-14-32(18-21)26-17-29-16-25(30-26)31-27(33)13-11-20-10-12-22(28(34)35)19(2)15-20/h4-5,8-10,12,15-17,21H,3,6-7,11,13-14,18H2,1-2H3,(H,34,35)(H,30,31,33)/t21-/m1/s1
• InChIKey: ITZNLFAIAGTZQR-OAQYLSRUSA-N
• XLogP: 4.50
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid?

The IUPAC name of 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid (CID 156541358) is 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)CCc3ccc(C(=O)O)c(C)c3)n2)C1.

What is the InChIKey of 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid?

The InChIKey is ITZNLFAIAGTZQR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-3-36-23-8-4-5-9-24(23)37-21-7-6-14-32(18-21)26-17-29-16-25(30-26)31-27(33)13-11-20-10-12-22(28(34)35)19(2)15-20/h4-5,8-10,12,15-17,21H,3,6-7,11,13-14,18H2,1-2H3,(H,34,35)(H,30,31,33)/t21-/m1/s1.

What are the key properties of 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid?

4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid has a molecular weight of 504.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid is sourced from PubChem (CID 156541358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).