About tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate
tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 175618837) has the molecular formula C25H42BrN6O4Si+
and a molecular weight of 598.64 g/mol. Its IUPAC name is tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate |
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| PubChem CID | 175618837 |
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| Molecular Formula | C25H42BrN6O4Si+ |
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| Molecular Weight | 598.64 g/mol |
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| Exact Mass | 597.22 |
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| IUPAC Name | tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate |
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| SMILES | Cn1c(N2C3CCCC2C[N+](C)(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O |
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| InChI | InChI=1S/C25H42BrN6O4Si/c1-25(2,3)36-24(34)32(5)14-17-10-9-11-18(15-32)31(17)23-27-21-19(22(33)29(23)4)20(26)28-30(21)16-35-12-13-37(6,7)8/h17-18H,9-16H2,1-8H3/q+1 |
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| InChIKey | HOERMAXABQUIHP-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 91.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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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 | 598.64 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate (CID 175618837) is tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate is Cn1c(N2C3CCCC2C[N+](C)(C(=O)OC(C)(C)C)C3)nc2c(c(Br)nn2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is HOERMAXABQUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BrN6O4Si/c1-25(2,3)36-24(34)32(5)14-17-10-9-11-18(15-32)31(17)23-27-21-19(22(33)29(23)4)20(26)28-30(21)16-35-12-13-37(6,7)8/h17-18H,9-16H2,1-8H3/q+1.
What are the key properties of tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 598.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-bromo-5-methyl-4-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-6-yl]-3-methyl-9-aza-3-azoniabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 175618837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).