[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

C28H34FN3O2S — CID 20796773

About [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (PubChem CID 20796773) has the molecular formula C28H34FN3O2S and a molecular weight of 495.66 g/mol. Its IUPAC name is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
• PubChem CID: 20796773
• Molecular Formula: C28H34FN3O2S
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.24
• IUPAC Name: [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C28H34FN3O2S/c1-31(2)26-19-30-25-9-8-21(34-3)18-23(25)27(26)24(29)10-11-28(20-33)12-15-32(16-13-28)14-4-6-22-7-5-17-35-22/h5,7-9,17-19,24,33H,10-16,20H2,1-3H3/t24-/m1/s1
• InChIKey: UXTSSMAZEMCJAI-XMMPIXPASA-N
• XLogP: 5.29
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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 [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (CID 20796773) is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

What is the SMILES notation for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?

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

What is the InChIKey of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?

The InChIKey is UXTSSMAZEMCJAI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34FN3O2S/c1-31(2)26-19-30-25-9-8-21(34-3)18-23(25)27(26)24(29)10-11-28(20-33)12-15-32(16-13-28)14-4-6-22-7-5-17-35-22/h5,7-9,17-19,24,33H,10-16,20H2,1-3H3/t24-/m1/s1.

What are the key properties of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?

[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol has a molecular weight of 495.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).