About benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 25133961) has the molecular formula C36H42N4O2
and a molecular weight of 562.76 g/mol. Its IUPAC name is benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate |
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| PubChem CID | 25133961 |
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| Molecular Formula | C36H42N4O2 |
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| Molecular Weight | 562.76 g/mol |
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| Exact Mass | 562.33 |
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| IUPAC Name | benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1 |
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| InChI | InChI=1S/C36H42N4O2/c1-27-37-33-14-8-9-15-34(33)40(27)32-24-30-16-17-31(25-32)39(30)23-20-36(29-12-6-3-7-13-29)18-21-38(22-19-36)35(41)42-26-28-10-4-2-5-11-28/h2-15,30-32H,16-26H2,1H3/t30-,31+,32? |
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| InChIKey | MRVLFWHAHZIKHJ-BCFRNYDHSA-N |
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| XLogP | 7.27 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 562.76 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (CID 25133961) is benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MRVLFWHAHZIKHJ-BCFRNYDHSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-27-37-33-14-8-9-15-34(33)40(27)32-24-30-16-17-31(25-32)39(30)23-20-36(29-12-6-3-7-13-29)18-21-38(22-19-36)35(41)42-26-28-10-4-2-5-11-28/h2-15,30-32H,16-26H2,1H3/t30-,31+,32?.
What are the key properties of benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 562.76 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 25133961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).