About methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate
methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate (PubChem CID 58724291) has the molecular formula C39H42N2O2
and a molecular weight of 570.78 g/mol. Its IUPAC name is methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate.
Molecular Properties
| Compound Name | methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate |
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| PubChem CID | 58724291 |
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| Molecular Formula | C39H42N2O2 |
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| Molecular Weight | 570.78 g/mol |
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| Exact Mass | 570.32 |
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| IUPAC Name | methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate |
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| SMILES | COC(=O)C(Cc1ccccc1)CN1CCC2(c3cccc(N=C(c4ccccc4)c4ccccc4)c3)CCCC1[C@@H]2C |
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| InChI | InChI=1S/C39H42N2O2/c1-29-36-22-13-23-39(29,24-25-41(36)28-33(38(42)43-2)26-30-14-6-3-7-15-30)34-20-12-21-35(27-34)40-37(31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-12,14-21,27,29,33,36H,13,22-26,28H2,1-2H3/t29-,33?,36?,39?/m0/s1 |
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| InChIKey | AJVCICWDGHDDIK-WXTYAEOUSA-N |
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| XLogP | 8.02 |
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| TPSA | 41.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 570.78 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate (CID 58724291) is methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)CN1CCC2(c3cccc(N=C(c4ccccc4)c4ccccc4)c3)CCCC1[C@@H]2C.
What is the InChIKey of methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
The InChIKey is AJVCICWDGHDDIK-WXTYAEOUSA-N. The full InChI is InChI=1S/C39H42N2O2/c1-29-36-22-13-23-39(29,24-25-41(36)28-33(38(42)43-2)26-30-14-6-3-7-15-30)34-20-12-21-35(27-34)40-37(31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-12,14-21,27,29,33,36H,13,22-26,28H2,1-2H3/t29-,33?,36?,39?/m0/s1.
What are the key properties of methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate?
methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate has a molecular weight of 570.78 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(9R)-5-[3-(benzhydrylideneamino)phenyl]-9-methyl-2-azabicyclo[3.3.1]nonan-2-yl]methyl]-3-phenylpropanoate is sourced from PubChem (CID 58724291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).