About 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one
5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167669787) has the molecular formula C25H32BrN3O2Si
and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one |
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| PubChem CID | 167669787 |
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| Molecular Formula | C25H32BrN3O2Si |
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| Molecular Weight | 514.54 g/mol |
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| Exact Mass | 513.14 |
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| IUPAC Name | 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one |
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| SMILES | [C-]#[N+]c1cnc(C(C)N2CCc3c(Br)cc(CO[Si](C)(C)C(C)(C)C)cc3C2=O)cc1C |
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| InChI | InChI=1S/C25H32BrN3O2Si/c1-16-11-22(28-14-23(16)27-6)17(2)29-10-9-19-20(24(29)30)12-18(13-21(19)26)15-31-32(7,8)25(3,4)5/h11-14,17H,9-10,15H2,1-5,7-8H3 |
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| InChIKey | VNGWTKHOTCIJCJ-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 46.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.54 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 167669787) is 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one is [C-]#[N+]c1cnc(C(C)N2CCc3c(Br)cc(CO[Si](C)(C)C(C)(C)C)cc3C2=O)cc1C.
What is the InChIKey of 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VNGWTKHOTCIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2Si/c1-16-11-22(28-14-23(16)27-6)17(2)29-10-9-19-20(24(29)30)12-18(13-21(19)26)15-31-32(7,8)25(3,4)5/h11-14,17H,9-10,15H2,1-5,7-8H3.
What are the key properties of 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?
5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 514.54 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167669787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).