About methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate
methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate (PubChem CID 54583056) has the molecular formula C37H42N4O3
and a molecular weight of 590.77 g/mol. Its IUPAC name is methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate |
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| PubChem CID | 54583056 |
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| Molecular Formula | C37H42N4O3 |
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| Molecular Weight | 590.77 g/mol |
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| Exact Mass | 590.33 |
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| IUPAC Name | methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate |
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| SMILES | COC(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1 |
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| InChI | InChI=1S/C37H42N4O3/c1-26-38-33-13-6-7-14-34(33)41(26)32-24-30-15-16-31(25-32)40(30)22-19-37(29-11-4-3-5-12-29)17-20-39(21-18-37)35(42)27-9-8-10-28(23-27)36(43)44-2/h3-14,23,30-32H,15-22,24-25H2,1-2H3 |
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| InChIKey | DNHRQMMBAAKVNY-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 67.67 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.77 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate (CID 54583056) is methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
The InChIKey is DNHRQMMBAAKVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-26-38-33-13-6-7-14-34(33)41(26)32-24-30-15-16-31(25-32)40(30)22-19-37(29-11-4-3-5-12-29)17-20-39(21-18-37)35(42)27-9-8-10-28(23-27)36(43)44-2/h3-14,23,30-32H,15-22,24-25H2,1-2H3.
What are the key properties of methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate?
methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate has a molecular weight of 590.77 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 54583056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).