2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

C28H31FN2O3S — CID 22470582

About 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (PubChem CID 22470582) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• PubChem CID: 22470582
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(C)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C28H31FN2O3S/c1-20-19-30-25-8-7-21(34-2)17-23(25)27(20)24(29)9-10-28(18-26(32)33)11-14-31(15-12-28)13-3-5-22-6-4-16-35-22/h4,6-8,16-17,19,24H,9-15,18H2,1-2H3,(H,32,33)
• InChIKey: SZRQACBSHDLQPW-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (CID 22470582) is 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(C)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The InChIKey is SZRQACBSHDLQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-20-19-30-25-8-7-21(34-2)17-23(25)27(20)24(29)9-10-28(18-26(32)33)11-14-31(15-12-28)13-3-5-22-6-4-16-35-22/h4,6-8,16-17,19,24H,9-15,18H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).