3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C29H35ClN2O4S — CID 70177261

About 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70177261) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70177261
• Molecular Formula: C29H35ClN2O4S
• Molecular Weight: 543.13 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cccc(Cl)c4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H35ClN2O4S/c1-36-23-7-8-27-26(18-23)25(11-13-31-27)28(33)9-5-20-12-14-32(19-21(20)6-10-29(34)35)15-16-37-24-4-2-3-22(30)17-24/h2-4,7-8,11,13,17-18,20-21,28,33H,5-6,9-10,12,14-16,19H2,1H3,(H,34,35)/t20?,21?,28-/m0/s1
• InChIKey: YKVNQZHVMKHAMA-ZAFMFWTISA-N
• XLogP: 6.31
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70177261) is 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4cccc(Cl)c4)CC3CCC(=O)O)c2c1.

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

The InChIKey is YKVNQZHVMKHAMA-ZAFMFWTISA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-36-23-7-8-27-26(18-23)25(11-13-31-27)28(33)9-5-20-12-14-32(19-21(20)6-10-29(34)35)15-16-37-24-4-2-3-22(30)17-24/h2-4,7-8,11,13,17-18,20-21,28,33H,5-6,9-10,12,14-16,19H2,1H3,(H,34,35)/t20?,21?,28-/m0/s1.

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

3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 543.13 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(3-chlorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).