About [(3S)-oxolan-3-yl] 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
[(3S)-oxolan-3-yl] 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 58728735) has the molecular formula C33H42N4O3
and a molecular weight of 542.72 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 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 | [(3S)-oxolan-3-yl] 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 | 58728735 |
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| Molecular Formula | C33H42N4O3 |
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| Molecular Weight | 542.72 g/mol |
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| Exact Mass | 542.33 |
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| IUPAC Name | [(3S)-oxolan-3-yl] 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)O[C@H]2CCOC2)CC1 |
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| InChI | InChI=1S/C33H42N4O3/c1-24-34-30-9-5-6-10-31(30)37(24)28-21-26-11-12-27(22-28)36(26)19-16-33(25-7-3-2-4-8-25)14-17-35(18-15-33)32(38)40-29-13-20-39-23-29/h2-10,26-29H,11-23H2,1H3/t26-,27+,28?,29-/m0/s1 |
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| InChIKey | VNVIFTNEHTVSTB-VKAIGLIFSA-N |
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| XLogP | 5.86 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.72 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-oxolan-3-yl] 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 [(3S)-oxolan-3-yl] 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate (CID 58728735) is [(3S)-oxolan-3-yl] 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 [(3S)-oxolan-3-yl] 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 [(3S)-oxolan-3-yl] 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)O[C@H]2CCOC2)CC1.
What is the InChIKey of [(3S)-oxolan-3-yl] 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 VNVIFTNEHTVSTB-VKAIGLIFSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-24-34-30-9-5-6-10-31(30)37(24)28-21-26-11-12-27(22-28)36(26)19-16-33(25-7-3-2-4-8-25)14-17-35(18-15-33)32(38)40-29-13-20-39-23-29/h2-10,26-29H,11-23H2,1H3/t26-,27+,28?,29-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate?
[(3S)-oxolan-3-yl] 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 542.72 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 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 58728735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).