3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C25H35FN2O3S — CID 139999643

About 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 139999643) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 139999643
• Molecular Formula: C25H35FN2O3S
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: CCSCCN1CC[C@@H](CCC(F)c2ccnc3ccc(OC)cc23)[C@@H](CCC(=O)O)C1
• InChI: InChI=1S/C25H35FN2O3S/c1-3-32-15-14-28-13-11-18(19(17-28)5-9-25(29)30)4-7-23(26)21-10-12-27-24-8-6-20(31-2)16-22(21)24/h6,8,10,12,16,18-19,23H,3-5,7,9,11,13-15,17H2,1-2H3,(H,29,30)/t18-,19+,23?/m1/s1
• InChIKey: DNPYIANPAXJGRH-BEWYTNLXSA-N
• XLogP: 5.59
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 139999643) is 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is CCSCCN1CC[C@@H](CCC(F)c2ccnc3ccc(OC)cc23)[C@@H](CCC(=O)O)C1.

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

The InChIKey is DNPYIANPAXJGRH-BEWYTNLXSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-3-32-15-14-28-13-11-18(19(17-28)5-9-25(29)30)4-7-23(26)21-10-12-27-24-8-6-20(31-2)16-22(21)24/h6,8,10,12,16,18-19,23H,3-5,7,9,11,13-15,17H2,1-2H3,(H,29,30)/t18-,19+,23?/m1/s1.

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

3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 462.63 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).