About [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118031220) has the molecular formula C28H33ClN6O2
and a molecular weight of 521.07 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol |
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| PubChem CID | 118031220 |
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| Molecular Formula | C28H33ClN6O2 |
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| Molecular Weight | 521.07 g/mol |
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| Exact Mass | 520.24 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3cc(C)nc(C)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C)CC1 |
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| InChI | InChI=1S/C28H33ClN6O2/c1-17-8-10-35(11-9-17)16-23-26(29)22-14-20(6-7-24(22)32-27(23)37-5)28(36,25-15-30-33-34(25)4)21-12-18(2)31-19(3)13-21/h6-7,12-15,17,36H,8-11,16H2,1-5H3 |
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| InChIKey | DBCAPYKVNRNEKS-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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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 | 521.07 |
| LogP ≤ 5 | 4.55 |
| 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-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118031220) is [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cc(C)nc(C)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C)CC1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is DBCAPYKVNRNEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-17-8-10-35(11-9-17)16-23-26(29)22-14-20(6-7-24(22)32-27(23)37-5)28(36,25-15-30-33-34(25)4)21-12-18(2)31-19(3)13-21/h6-7,12-15,17,36H,8-11,16H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 521.07 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118031220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).