(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol

C26H29FN2O3S — CID 20797906

About (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (PubChem CID 20797906) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 20797906
• Molecular Formula: C26H29FN2O3S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.19
• IUPAC Name: (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C26H29FN2O3S/c1-32-19-6-7-23-21(16-19)25(22(27)17-28-23)24(31)8-9-26(18-30)10-13-29(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,24,30-31H,8-14,18H2,1H3/t24-/m1/s1
• InChIKey: WXRXFQFKJSCRJH-XMMPIXPASA-N
• XLogP: 4.38
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	4.38
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 (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol (CID 20797906) is (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.

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

The InChIKey is WXRXFQFKJSCRJH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-32-19-6-7-23-21(16-19)25(22(27)17-28-23)24(31)8-9-26(18-30)10-13-29(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,24,30-31H,8-14,18H2,1H3/t24-/m1/s1.

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

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol has a molecular weight of 468.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).