About [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
[4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022811) has the molecular formula C27H30ClFN6O2
and a molecular weight of 525.03 g/mol. Its IUPAC name is [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol |
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| PubChem CID | 118022811 |
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| Molecular Formula | C27H30ClFN6O2 |
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| Molecular Weight | 525.03 g/mol |
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| Exact Mass | 524.21 |
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| IUPAC Name | [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)CC1 |
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| InChI | InChI=1S/C27H30ClFN6O2/c1-16-5-7-22(17(2)31-16)27(36,24-14-30-33-34(24)3)18-6-8-23-20(13-18)25(28)21(26(32-23)37-4)15-35-11-9-19(29)10-12-35/h5-8,13-14,19,36H,9-12,15H2,1-4H3 |
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| InChIKey | GHJLDGXEWJFLLA-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 89.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.03 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022811) is [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)CC1.
What is the InChIKey of [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is GHJLDGXEWJFLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-16-5-7-22(17(2)31-16)27(36,24-14-30-33-34(24)3)18-6-8-23-20(13-18)25(28)21(26(32-23)37-4)15-35-11-9-19(29)10-12-35/h5-8,13-14,19,36H,9-12,15H2,1-4H3.
What are the key properties of [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 525.03 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).