3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid

C27H33FN2O4S2 — CID 69448770

About 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid

3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid (PubChem CID 69448770) has the molecular formula C27H33FN2O4S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• PubChem CID: 69448770
• Molecular Formula: C27H33FN2O4S2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
• SMILES: COc1cnc2ccc(F)c(C(O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H33FN2O4S2/c1-34-20-15-21-23(29-16-20)7-6-22(28)27(21)24(31)8-4-18-10-11-30(17-19(18)5-9-25(32)33)12-14-36-26-3-2-13-35-26/h2-3,6-7,13,15-16,18-19,24,31H,4-5,8-12,14,17H2,1H3,(H,32,33)/t18-,19+,24?/m1/s1
• InChIKey: WTNSNTWBNLJRJA-WEAPTXNRSA-N
• XLogP: 5.85
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid (CID 69448770) is 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid is COc1cnc2ccc(F)c(C(O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

The InChIKey is WTNSNTWBNLJRJA-WEAPTXNRSA-N. The full InChI is InChI=1S/C27H33FN2O4S2/c1-34-20-15-21-23(29-16-20)7-6-22(28)27(21)24(31)8-4-18-10-11-30(17-19(18)5-9-25(32)33)12-14-36-26-3-2-13-35-26/h2-3,6-7,13,15-16,18-19,24,31H,4-5,8-12,14,17H2,1H3,(H,32,33)/t18-,19+,24?/m1/s1.

What are the key properties of 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid?

3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid has a molecular weight of 532.70 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 69448770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).