About 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile
3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 67300117) has the molecular formula C29H40N2O3Si
and a molecular weight of 492.74 g/mol. Its IUPAC name is 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile.
Molecular Properties
| Compound Name | 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile |
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| PubChem CID | 67300117 |
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| Molecular Formula | C29H40N2O3Si |
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| Molecular Weight | 492.74 g/mol |
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| Exact Mass | 492.28 |
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| IUPAC Name | 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile |
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| SMILES | COc1nc(CO[Si](C)(C)C(C)(C)C)c(CC2CC2)c(C(=O)c2cc(C)cc(C#N)c2)c1C(C)C |
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| InChI | InChI=1S/C29H40N2O3Si/c1-18(2)25-26(27(32)22-13-19(3)12-21(14-22)16-30)23(15-20-10-11-20)24(31-28(25)33-7)17-34-35(8,9)29(4,5)6/h12-14,18,20H,10-11,15,17H2,1-9H3 |
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| InChIKey | IUUZTSBZTROTJZ-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 72.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.74 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile (CID 67300117) is 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile is COc1nc(CO[Si](C)(C)C(C)(C)C)c(CC2CC2)c(C(=O)c2cc(C)cc(C#N)c2)c1C(C)C.
What is the InChIKey of 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is IUUZTSBZTROTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3Si/c1-18(2)25-26(27(32)22-13-19(3)12-21(14-22)16-30)23(15-20-10-11-20)24(31-28(25)33-7)17-34-35(8,9)29(4,5)6/h12-14,18,20H,10-11,15,17H2,1-9H3.
What are the key properties of 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 492.74 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(cyclopropylmethyl)-6-methoxy-5-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 67300117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).