3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid

C27H31N3O3S — CID 22454726

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid (PubChem CID 22454726) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• PubChem CID: 22454726
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCCC3CCN(CC#Cc4cncs4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H31N3O3S/c1-33-23-8-9-26-25(16-23)21(11-13-29-26)5-2-4-20-12-15-30(18-22(20)7-10-27(31)32)14-3-6-24-17-28-19-34-24/h8-9,11,13,16-17,19-20,22H,2,4-5,7,10,12,14-15,18H2,1H3,(H,31,32)
• InChIKey: DPSFMURRZVEROM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid (CID 22454726) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CC#Cc4cncs4)CC3CCC(=O)O)c2c1.

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

The InChIKey is DPSFMURRZVEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-33-23-8-9-26-25(16-23)21(11-13-29-26)5-2-4-20-12-15-30(18-22(20)7-10-27(31)32)14-3-6-24-17-28-19-34-24/h8-9,11,13,16-17,19-20,22H,2,4-5,7,10,12,14-15,18H2,1H3,(H,31,32).

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

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid has a molecular weight of 477.63 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-5-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22454726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).