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

C30H39FN2O3S — CID 70173715

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

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid (PubChem CID 70173715) has the molecular formula C30H39FN2O3S and a molecular weight of 526.72 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70173715
• Molecular Formula: C30H39FN2O3S
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4sccc4C)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C30H39FN2O3S/c1-21-14-18-37-29(21)5-3-4-16-33-17-13-22(23(20-33)7-11-30(34)35)6-9-27(31)25-12-15-32-28-10-8-24(36-2)19-26(25)28/h8,10,12,14-15,18-19,22-23,27H,3-7,9,11,13,16-17,20H2,1-2H3,(H,34,35)/t22?,23?,27-/m0/s1
• InChIKey: TYIRNPPEVUTCJB-GMKWRKAISA-N
• XLogP: 7.23
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid (CID 70173715) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCCc4sccc4C)CC3CCC(=O)O)c2c1.

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

The InChIKey is TYIRNPPEVUTCJB-GMKWRKAISA-N. The full InChI is InChI=1S/C30H39FN2O3S/c1-21-14-18-37-29(21)5-3-4-16-33-17-13-22(23(20-33)7-11-30(34)35)6-9-27(31)25-12-15-32-28-10-8-24(36-2)19-26(25)28/h8,10,12,14-15,18-19,22-23,27H,3-7,9,11,13,16-17,20H2,1-2H3,(H,34,35)/t22?,23?,27-/m0/s1.

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

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid has a molecular weight of 526.72 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70173715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).