About [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide
[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide (PubChem CID 44573336) has the molecular formula C34H43N7O
and a molecular weight of 565.77 g/mol. Its IUPAC name is [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide.
Molecular Properties
| Compound Name | [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide |
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| PubChem CID | 44573336 |
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| Molecular Formula | C34H43N7O |
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| Molecular Weight | 565.77 g/mol |
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| Exact Mass | 565.35 |
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| IUPAC Name | [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide |
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| SMILES | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)N2CCOCC2)CC1 |
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| InChI | InChI=1S/C34H43N7O/c1-26-37-31-9-5-6-10-32(31)41(26)30-23-28-11-12-29(24-30)40(28)18-15-34(27-7-3-2-4-8-27)13-16-38(17-14-34)33(36-25-35)39-19-21-42-22-20-39/h2-10,28-30H,11-24H2,1H3/b36-33-/t28-,29+,30? |
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| InChIKey | NQXSIRJUWDUUDB-RJLPSQGFSA-N |
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| XLogP | 5.11 |
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| TPSA | 72.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 565.77 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?
The IUPAC name of [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide (CID 44573336) is [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide.
What is the SMILES notation for [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?
The canonical SMILES for [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)N2CCOCC2)CC1.
What is the InChIKey of [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?
The InChIKey is NQXSIRJUWDUUDB-RJLPSQGFSA-N. The full InChI is InChI=1S/C34H43N7O/c1-26-37-31-9-5-6-10-32(31)41(26)30-23-28-11-12-29(24-30)40(28)18-15-34(27-7-3-2-4-8-27)13-16-38(17-14-34)33(36-25-35)39-19-21-42-22-20-39/h2-10,28-30H,11-24H2,1H3/b36-33-/t28-,29+,30?.
What are the key properties of [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?
[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide has a molecular weight of 565.77 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide is sourced from PubChem (CID 44573336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).