About 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone
1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone (PubChem CID 69453388) has the molecular formula C30H46N2O4Si
and a molecular weight of 526.79 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone |
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| PubChem CID | 69453388 |
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| Molecular Formula | C30H46N2O4Si |
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| Molecular Weight | 526.79 g/mol |
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| Exact Mass | 526.32 |
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| IUPAC Name | 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone |
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| SMILES | COc1ccc(C2(O)CCN(CC(=O)c3cc(C)c(O[Si](C(C)C)(C(C)C)C(C)C)cc3C)CC2)cn1 |
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| InChI | InChI=1S/C30H46N2O4Si/c1-20(2)37(21(3)4,22(5)6)36-28-17-23(7)26(16-24(28)8)27(33)19-32-14-12-30(34,13-15-32)25-10-11-29(35-9)31-18-25/h10-11,16-18,20-22,34H,12-15,19H2,1-9H3 |
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| InChIKey | QXKUCUSNEUXNTL-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 71.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.79 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone (CID 69453388) is 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone is COc1ccc(C2(O)CCN(CC(=O)c3cc(C)c(O[Si](C(C)C)(C(C)C)C(C)C)cc3C)CC2)cn1.
What is the InChIKey of 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone?
The InChIKey is QXKUCUSNEUXNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4Si/c1-20(2)37(21(3)4,22(5)6)36-28-17-23(7)26(16-24(28)8)27(33)19-32-14-12-30(34,13-15-32)25-10-11-29(35-9)31-18-25/h10-11,16-18,20-22,34H,12-15,19H2,1-9H3.
What are the key properties of 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone?
1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone has a molecular weight of 526.79 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-(6-methoxy-3-pyridinyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 69453388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).