About benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate
benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 176886388) has the molecular formula C32H43N5O6Si
and a molecular weight of 621.81 g/mol. Its IUPAC name is benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 176886388 |
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| Molecular Formula | C32H43N5O6Si |
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| Molecular Weight | 621.81 g/mol |
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| Exact Mass | 621.30 |
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| IUPAC Name | benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate |
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| SMILES | Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc21 |
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| InChI | InChI=1S/C32H43N5O6Si/c1-33-28-20-25(21-34-14-16-35(17-15-34)32(41)43-22-24-8-6-5-7-9-24)10-11-26(28)37(31(33)40)27-12-13-29(38)36(30(27)39)23-42-18-19-44(2,3)4/h5-11,20,27H,12-19,21-23H2,1-4H3 |
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| InChIKey | MVVVMNUVDWLQRH-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 106.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 621.81 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate (CID 176886388) is benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(CN3CCN(C(=O)OCc4ccccc4)CC3)cc21.
What is the InChIKey of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is MVVVMNUVDWLQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O6Si/c1-33-28-20-25(21-34-14-16-35(17-15-34)32(41)43-22-24-8-6-5-7-9-24)10-11-26(28)37(31(33)40)27-12-13-29(38)36(30(27)39)23-42-18-19-44(2,3)4/h5-11,20,27H,12-19,21-23H2,1-4H3.
What are the key properties of benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 621.81 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176886388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).