3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid

C29H38N2O3S — CID 22455567

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22455567) has the molecular formula C29H38N2O3S and a molecular weight of 494.70 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22455567
• Molecular Formula: C29H38N2O3S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.26
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CCCc4ccc(C)s4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H38N2O3S/c1-21-8-11-26(35-21)7-4-17-31-18-15-22(24(20-31)9-13-29(32)33)5-3-6-23-14-16-30-28-12-10-25(34-2)19-27(23)28/h8,10-12,14,16,19,22,24H,3-7,9,13,15,17-18,20H2,1-2H3,(H,32,33)
• InChIKey: HDPSBHBRIDMTCI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid (CID 22455567) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCCc4ccc(C)s4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is HDPSBHBRIDMTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S/c1-21-8-11-26(35-21)7-4-17-31-18-15-22(24(20-31)9-13-29(32)33)5-3-6-23-14-16-30-28-12-10-25(34-2)19-27(23)28/h8,10-12,14,16,19,22,24H,3-7,9,13,15,17-18,20H2,1-2H3,(H,32,33).

What are the key properties of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid?

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 494.70 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22455567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).