About tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68677250) has the molecular formula C34H46N4O3
and a molecular weight of 558.77 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxyphenyl)-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-methoxyphenyl)-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 | 68677250 |
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| Molecular Formula | C34H46N4O3 |
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| Molecular Weight | 558.77 g/mol |
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| Exact Mass | 558.36 |
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| IUPAC Name | tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate |
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| SMILES | COc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1 |
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| InChI | InChI=1S/C34H46N4O3/c1-24-35-30-11-6-7-12-31(30)38(24)28-22-26-13-14-27(23-28)37(26)20-17-34(25-9-8-10-29(21-25)40-5)15-18-36(19-16-34)32(39)41-33(2,3)4/h6-12,21,26-28H,13-20,22-23H2,1-5H3 |
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| InChIKey | LIDGERSSNVVKEK-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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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 | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.77 |
| LogP ≤ 5 | 6.88 |
| 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-methoxyphenyl)-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-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (CID 68677250) is tert-butyl 4-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is COc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is LIDGERSSNVVKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c1-24-35-30-11-6-7-12-31(30)38(24)28-22-26-13-14-27(23-28)37(26)20-17-34(25-9-8-10-29(21-25)40-5)15-18-36(19-16-34)32(39)41-33(2,3)4/h6-12,21,26-28H,13-20,22-23H2,1-5H3.
What are the key properties of tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68677250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).