About methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate (PubChem CID 156879506) has the molecular formula C31H34FN3O4
and a molecular weight of 531.63 g/mol. Its IUPAC name is methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate.
Molecular Properties
| Compound Name | methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate |
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| PubChem CID | 156879506 |
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| Molecular Formula | C31H34FN3O4 |
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| Molecular Weight | 531.63 g/mol |
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| Exact Mass | 531.25 |
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| IUPAC Name | methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate |
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| SMILES | COC(=O)[C@H](C)Cc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2cc3cnn(C4CCCCO4)c3cc12 |
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| InChI | InChI=1S/C31H34FN3O4/c1-19(31(36)37-2)15-26-24-17-27-22(18-33-35(27)28-5-3-4-12-39-28)16-25(24)29(20-6-8-23(32)9-7-20)30(34-26)21-10-13-38-14-11-21/h6-9,16-19,21,28H,3-5,10-15H2,1-2H3/t19-,28?/m1/s1 |
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| InChIKey | QDICTCRTZLQTHL-OJQMSQGESA-N |
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| XLogP | 6.34 |
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| TPSA | 75.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.63 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate (CID 156879506) is methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate is COC(=O)[C@H](C)Cc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2cc3cnn(C4CCCCO4)c3cc12.
What is the InChIKey of methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The InChIKey is QDICTCRTZLQTHL-OJQMSQGESA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-19(31(36)37-2)15-26-24-17-27-22(18-33-35(27)28-5-3-4-12-39-28)16-25(24)29(20-6-8-23(32)9-7-20)30(34-26)21-10-13-38-14-11-21/h6-9,16-19,21,28H,3-5,10-15H2,1-2H3/t19-,28?/m1/s1.
What are the key properties of methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate has a molecular weight of 531.63 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate is sourced from PubChem (CID 156879506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).