3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H40N2O3S — CID 22453868

About 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22453868) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22453868
• Molecular Formula: C28H40N2O3S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.28
• IUPAC Name: 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCSC4CCCC4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H40N2O3S/c1-33-24-10-11-27-26(19-24)22(13-15-29-27)6-4-5-21-14-16-30(20-23(21)9-12-28(31)32)17-18-34-25-7-2-3-8-25/h10-11,13,15,19,21,23,25H,2-9,12,14,16-18,20H2,1H3,(H,31,32)
• InChIKey: XJBKMUXBDDIGOB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22453868) is 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCSC4CCCC4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is XJBKMUXBDDIGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-33-24-10-11-27-26(19-24)22(13-15-29-27)6-4-5-21-14-16-30(20-23(21)9-12-28(31)32)17-18-34-25-7-2-3-8-25/h10-11,13,15,19,21,23,25H,2-9,12,14,16-18,20H2,1H3,(H,31,32).

What are the key properties of 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 484.71 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).