3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid

C28H36N2O4S — CID 70177281

About 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70177281) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 70177281
• Molecular Formula: C28H36N2O4S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4ccsc4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N2O4S/c1-34-23-6-7-26-25(17-23)24(10-13-29-26)27(31)8-4-21-11-15-30(18-22(21)5-9-28(32)33)14-2-3-20-12-16-35-19-20/h6-7,10,12-13,16-17,19,21-22,27,31H,2-5,8-9,11,14-15,18H2,1H3,(H,32,33)/t21?,22?,27-/m0/s1
• InChIKey: LLBBWPILEGHPRM-SRDVKXRDSA-N
• XLogP: 5.55
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid (CID 70177281) is 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCc4ccsc4)CC3CCC(=O)O)c2c1.

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

The InChIKey is LLBBWPILEGHPRM-SRDVKXRDSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-34-23-6-7-26-25(17-23)24(10-13-29-26)27(31)8-4-21-11-15-30(18-22(21)5-9-28(32)33)14-2-3-20-12-16-35-19-20/h6-7,10,12-13,16-17,19,21-22,27,31H,2-5,8-9,11,14-15,18H2,1H3,(H,32,33)/t21?,22?,27-/m0/s1.

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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 496.67 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70177281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).