About [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane
[(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 140800831) has the molecular formula C32H40N2O3Si
and a molecular weight of 528.77 g/mol. Its IUPAC name is [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane.
Molecular Properties
| Compound Name | [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane |
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| PubChem CID | 140800831 |
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| Molecular Formula | C32H40N2O3Si |
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| Molecular Weight | 528.77 g/mol |
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| Exact Mass | 528.28 |
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| IUPAC Name | [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C#Cc2cccc(OCc3ccccc3)n2)O1 |
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| InChI | InChI=1S/C32H40N2O3Si/c1-32(2,3)38(4,5)36-25-30-23-34(21-26-13-8-6-9-14-26)22-29(37-30)20-19-28-17-12-18-31(33-28)35-24-27-15-10-7-11-16-27/h6-18,29-30H,21-25H2,1-5H3/t29-,30+/m1/s1 |
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| InChIKey | DFBNUTQJTZQKMN-IHLOFXLRSA-N |
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| XLogP | 6.30 |
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| TPSA | 43.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.77 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 140800831) is [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C#Cc2cccc(OCc3ccccc3)n2)O1.
What is the InChIKey of [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is DFBNUTQJTZQKMN-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H40N2O3Si/c1-32(2,3)38(4,5)36-25-30-23-34(21-26-13-8-6-9-14-26)22-29(37-30)20-19-28-17-12-18-31(33-28)35-24-27-15-10-7-11-16-27/h6-18,29-30H,21-25H2,1-5H3/t29-,30+/m1/s1.
What are the key properties of [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 528.77 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-benzyl-6-[2-(6-phenylmethoxy-2-pyridinyl)ethynyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140800831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).