About 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone
1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone (PubChem CID 142526656) has the molecular formula C30H40N4O4Si
and a molecular weight of 548.76 g/mol. Its IUPAC name is 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone |
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| PubChem CID | 142526656 |
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| Molecular Formula | C30H40N4O4Si |
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| Molecular Weight | 548.76 g/mol |
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| Exact Mass | 548.28 |
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| IUPAC Name | 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCC(O[Si](C)(C)C)(c2cccc(COc3ccc(-c4ccnn4C4CCCCO4)nc3)c2)CC1 |
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| InChI | InChI=1S/C30H40N4O4Si/c1-23(35)33-17-14-30(15-18-33,38-39(2,3)4)25-9-7-8-24(20-25)22-37-26-11-12-27(31-21-26)28-13-16-32-34(28)29-10-5-6-19-36-29/h7-9,11-13,16,20-21,29H,5-6,10,14-15,17-19,22H2,1-4H3 |
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| InChIKey | NUVHGQMQAHHKHL-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 78.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 548.76 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone (CID 142526656) is 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O[Si](C)(C)C)(c2cccc(COc3ccc(-c4ccnn4C4CCCCO4)nc3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone?
The InChIKey is NUVHGQMQAHHKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4Si/c1-23(35)33-17-14-30(15-18-33,38-39(2,3)4)25-9-7-8-24(20-25)22-37-26-11-12-27(31-21-26)28-13-16-32-34(28)29-10-5-6-19-36-29/h7-9,11-13,16,20-21,29H,5-6,10,14-15,17-19,22H2,1-4H3.
What are the key properties of 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone?
1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone has a molecular weight of 548.76 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]-4-trimethylsilyloxypiperidin-1-yl]ethanone is sourced from PubChem (CID 142526656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).