About [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118006492) has the molecular formula C29H27ClN8O2
and a molecular weight of 555.04 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| PubChem CID | 118006492 |
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| Molecular Formula | C29H27ClN8O2 |
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| Molecular Weight | 555.04 g/mol |
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| Exact Mass | 554.19 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 |
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| InChI | InChI=1S/C29H27ClN8O2/c1-18-31-16-25(36(18)2)29(39,26-17-32-35-37(26)3)20-8-11-24-22(15-20)27(30)23(28(34-24)40-4)14-19-6-9-21(10-7-19)38-13-5-12-33-38/h5-13,15-17,39H,14H2,1-4H3 |
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| InChIKey | DPALWDIXSPZKOA-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 108.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.04 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 118006492) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is DPALWDIXSPZKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O2/c1-18-31-16-25(36(18)2)29(39,26-17-32-35-37(26)3)20-8-11-24-22(15-20)27(30)23(28(34-24)40-4)14-19-6-9-21(10-7-19)38-13-5-12-33-38/h5-13,15-17,39H,14H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 555.04 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118006492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).