About methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate
methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate (PubChem CID 70214167) has the molecular formula C34H51N5O4Si2
and a molecular weight of 649.99 g/mol. Its IUPAC name is methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate.
Molecular Properties
| Compound Name | methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate |
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| PubChem CID | 70214167 |
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| Molecular Formula | C34H51N5O4Si2 |
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| Molecular Weight | 649.99 g/mol |
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| Exact Mass | 649.35 |
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| IUPAC Name | methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate |
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| SMILES | COC(=O)CCCCCc1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccccc4c3)c2n1 |
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| InChI | InChI=1S/C34H51N5O4Si2/c1-41-33(40)16-10-8-9-14-29-22-32(38(25-42-17-19-44(2,3)4)26-43-18-20-45(5,6)7)39-34(37-29)30(24-36-39)28-21-27-13-11-12-15-31(27)35-23-28/h11-13,15,21-24H,8-10,14,16-20,25-26H2,1-7H3 |
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| InChIKey | OTWNSFYVCAMKAX-UHFFFAOYSA-N |
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| XLogP | 7.65 |
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| TPSA | 91.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.99 |
| LogP ≤ 5 | 7.65 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate?
The IUPAC name of methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate (CID 70214167) is methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate.
What is the SMILES notation for methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate?
The canonical SMILES for methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate is COC(=O)CCCCCc1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccccc4c3)c2n1.
What is the InChIKey of methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate?
The InChIKey is OTWNSFYVCAMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O4Si2/c1-41-33(40)16-10-8-9-14-29-22-32(38(25-42-17-19-44(2,3)4)26-43-18-20-45(5,6)7)39-34(37-29)30(24-36-39)28-21-27-13-11-12-15-31(27)35-23-28/h11-13,15,21-24H,8-10,14,16-20,25-26H2,1-7H3.
What are the key properties of methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate?
methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate has a molecular weight of 649.99 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]hexanoate is sourced from PubChem (CID 70214167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).