About (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one
(4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one (PubChem CID 59077786) has the molecular formula C25H27N3O3
and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one.
Molecular Properties
| Compound Name | (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one |
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| PubChem CID | 59077786 |
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| Molecular Formula | C25H27N3O3 |
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| Molecular Weight | 417.51 g/mol |
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| Exact Mass | 417.21 |
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| IUPAC Name | (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one |
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| SMILES | O=C1C[C@@H](O)CN1c1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1 |
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| InChI | InChI=1S/C25H27N3O3/c29-21-15-24(30)28(16-21)23-7-6-19(22(26-23)14-18-4-2-1-3-5-18)8-11-25(31)17-27-12-9-20(25)10-13-27/h1-7,20-21,29,31H,9-10,12-17H2/t21-,25-/m1/s1 |
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| InChIKey | DALMOQDSCNAIHJ-PXDATVDWSA-N |
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| XLogP | 1.58 |
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| TPSA | 76.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 417.51 |
| LogP ≤ 5 | 1.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one (CID 59077786) is (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one is O=C1C[C@@H](O)CN1c1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1.
What is the InChIKey of (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is DALMOQDSCNAIHJ-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-21-15-24(30)28(16-21)23-7-6-19(22(26-23)14-18-4-2-1-3-5-18)8-11-25(31)17-27-12-9-20(25)10-13-27/h1-7,20-21,29,31H,9-10,12-17H2/t21-,25-/m1/s1.
What are the key properties of (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one?
(4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 417.51 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[6-benzyl-5-[2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]-2-pyridinyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 59077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).