About tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate
tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate (PubChem CID 67044926) has the molecular formula C34H37N5O6
and a molecular weight of 611.70 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate |
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| PubChem CID | 67044926 |
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| Molecular Formula | C34H37N5O6 |
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| Molecular Weight | 611.70 g/mol |
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| Exact Mass | 611.27 |
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| IUPAC Name | tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(COC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1 |
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| InChI | InChI=1S/C34H37N5O6/c1-33(2,3)45-32(42)38-17-15-23(16-18-38)21-44-31(41)37-30-35-27-14-13-24(19-28(27)36-30)34(43)26-12-8-7-11-25(26)29(40)39(34)20-22-9-5-4-6-10-22/h4-14,19,23,43H,15-18,20-21H2,1-3H3,(H2,35,36,37,41) |
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| InChIKey | UPKNOOXCPBBLKC-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 137.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 611.70 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate (CID 67044926) is tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate?
The InChIKey is UPKNOOXCPBBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-33(2,3)45-32(42)38-17-15-23(16-18-38)21-44-31(41)37-30-35-27-14-13-24(19-28(27)36-30)34(43)26-12-8-7-11-25(26)29(40)39(34)20-22-9-5-4-6-10-22/h4-14,19,23,43H,15-18,20-21H2,1-3H3,(H2,35,36,37,41).
What are the key properties of tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67044926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).