About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (PubChem CID 20796626) has the molecular formula C26H28ClFN2O2S
and a molecular weight of 487.04 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-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-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol |
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| PubChem CID | 20796626 |
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| Molecular Formula | C26H28ClFN2O2S |
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| Molecular Weight | 487.04 g/mol |
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| Exact Mass | 486.15 |
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| IUPAC Name | [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol |
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| SMILES | COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1 |
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| InChI | InChI=1S/C26H28ClFN2O2S/c1-32-19-6-7-24-21(16-19)25(22(27)17-29-24)23(28)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,23,31H,8-14,18H2,1H3/t23-/m1/s1 |
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| InChIKey | GEEWTYPEWROLSP-HSZRJFAPSA-N |
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| XLogP | 5.88 |
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| TPSA | 45.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.04 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3R)-3-(3-chloro-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-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (CID 20796626) is [4-[(3R)-3-(3-chloro-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-chloro-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-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The InChIKey is GEEWTYPEWROLSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28ClFN2O2S/c1-32-19-6-7-24-21(16-19)25(22(27)17-29-24)23(28)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,23,31H,8-14,18H2,1H3/t23-/m1/s1.
What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol has a molecular weight of 487.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).