About methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate
methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate (PubChem CID 44573340) has the molecular formula C37H44N4O2
and a molecular weight of 576.79 g/mol. Its IUPAC name is methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate.
Molecular Properties
| Compound Name | methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate |
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| PubChem CID | 44573340 |
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| Molecular Formula | C37H44N4O2 |
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| Molecular Weight | 576.79 g/mol |
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| Exact Mass | 576.35 |
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| IUPAC Name | methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate |
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| SMILES | COC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 |
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| InChI | InChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35? |
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| InChIKey | DOKCTIDKDIKECV-HXWMYPCCSA-N |
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| XLogP | 6.85 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.79 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate (CID 44573340) is methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The InChIKey is DOKCTIDKDIKECV-HXWMYPCCSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35?.
What are the key properties of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate has a molecular weight of 576.79 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 44573340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).