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

C28H31FN2O4S — CID 139990855

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

2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (PubChem CID 139990855) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• PubChem CID: 139990855
• Molecular Formula: C28H31FN2O4S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CO)c(CCCC3C(F)C(CC(=O)O)CCN3CC#Cc3cccs3)c2c1
• InChI: InChI=1S/C28H31FN2O4S/c1-35-21-9-10-25-24(16-21)23(20(18-32)17-30-25)7-2-8-26-28(29)19(15-27(33)34)11-13-31(26)12-3-5-22-6-4-14-36-22/h4,6,9-10,14,16-17,19,26,28,32H,2,7-8,11-13,15,18H2,1H3,(H,33,34)
• InChIKey: CYCJFTVFLKCBQE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.67
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-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid (CID 139990855) is 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(CO)c(CCCC3C(F)C(CC(=O)O)CCN3CC#Cc3cccs3)c2c1.

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

The InChIKey is CYCJFTVFLKCBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-35-21-9-10-25-24(16-21)23(20(18-32)17-30-25)7-2-8-26-28(29)19(15-27(33)34)11-13-31(26)12-3-5-22-6-4-14-36-22/h4,6,9-10,14,16-17,19,26,28,32H,2,7-8,11-13,15,18H2,1H3,(H,33,34).

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

2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid has a molecular weight of 510.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 139990855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).