2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

C27H29FN2O4S — CID 22468392

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (PubChem CID 22468392) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• PubChem CID: 22468392
• Molecular Formula: C27H29FN2O4S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(C(O)CCC3(CC(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C27H29FN2O4S/c1-34-19-6-7-23-21(16-19)26(22(28)18-29-23)24(31)8-9-27(17-25(32)33)10-13-30(14-11-27)12-2-4-20-5-3-15-35-20/h3,5-7,15-16,18,24,31H,8-14,17H2,1H3,(H,32,33)
• InChIKey: ZTVSWQSKLHSIFE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
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 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (CID 22468392) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

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

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

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

The InChIKey is ZTVSWQSKLHSIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-34-19-6-7-23-21(16-19)26(22(28)18-29-23)24(31)8-9-27(17-25(32)33)10-13-30(14-11-27)12-2-4-20-5-3-15-35-20/h3,5-7,15-16,18,24,31H,8-14,17H2,1H3,(H,32,33).

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

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid has a molecular weight of 496.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).