About (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
(3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 59077808) has the molecular formula C26H31N3O2
and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
Molecular Properties
| Compound Name | (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol |
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| PubChem CID | 59077808 |
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| Molecular Formula | C26H31N3O2 |
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| Molecular Weight | 417.55 g/mol |
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| Exact Mass | 417.24 |
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| IUPAC Name | (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol |
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| SMILES | C[C@@H]1CN(c2cc(Cc3ccccc3)c(C#C[C@@]3(O)CN4CCC3CC4)cn2)C[C@H]1O |
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| InChI | InChI=1S/C26H31N3O2/c1-19-16-29(17-24(19)30)25-14-22(13-20-5-3-2-4-6-20)21(15-27-25)7-10-26(31)18-28-11-8-23(26)9-12-28/h2-6,14-15,19,23-24,30-31H,8-9,11-13,16-18H2,1H3/t19-,24-,26-/m1/s1 |
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| InChIKey | BZZXWQMPYZXVER-GJQIQAERSA-N |
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| XLogP | 2.30 |
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| TPSA | 59.83 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 | 417.55 |
| LogP ≤ 5 | 2.30 |
| 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 (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 59077808) is (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is C[C@@H]1CN(c2cc(Cc3ccccc3)c(C#C[C@@]3(O)CN4CCC3CC4)cn2)C[C@H]1O.
What is the InChIKey of (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is BZZXWQMPYZXVER-GJQIQAERSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-19-16-29(17-24(19)30)25-14-22(13-20-5-3-2-4-6-20)21(15-27-25)7-10-26(31)18-28-11-8-23(26)9-12-28/h2-6,14-15,19,23-24,30-31H,8-9,11-13,16-18H2,1H3/t19-,24-,26-/m1/s1.
What are the key properties of (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 417.55 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-benzyl-6-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 59077808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).