About tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68677227) has the molecular formula C35H48N4O3
and a molecular weight of 572.79 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate |
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| PubChem CID | 68677227 |
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| Molecular Formula | C35H48N4O3 |
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| Molecular Weight | 572.79 g/mol |
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| Exact Mass | 572.37 |
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| IUPAC Name | tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate |
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| SMILES | CCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1 |
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| InChI | InChI=1S/C35H48N4O3/c1-6-41-30-11-9-10-26(22-30)35(16-19-37(20-17-35)33(40)42-34(3,4)5)18-21-38-27-14-15-28(38)24-29(23-27)39-25(2)36-31-12-7-8-13-32(31)39/h7-13,22,27-29H,6,14-21,23-24H2,1-5H3 |
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| InChIKey | LCYOKRUBSBNAIQ-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 59.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.79 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (CID 68677227) is tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is CCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is LCYOKRUBSBNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-6-41-30-11-9-10-26(22-30)35(16-19-37(20-17-35)33(40)42-34(3,4)5)18-21-38-27-14-15-28(38)24-29(23-27)39-25(2)36-31-12-7-8-13-32(31)39/h7-13,22,27-29H,6,14-21,23-24H2,1-5H3.
What are the key properties of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68677227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).