About (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 21350215) has the molecular formula C28H33N3O3
and a molecular weight of 459.59 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
Molecular Properties
| Compound Name | (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol |
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| PubChem CID | 21350215 |
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| Molecular Formula | C28H33N3O3 |
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| Molecular Weight | 459.59 g/mol |
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| Exact Mass | 459.25 |
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| IUPAC Name | (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol |
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| SMILES | O[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1OC1CC1 |
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| InChI | InChI=1S/C28H33N3O3/c32-25-17-31(18-26(25)34-23-7-8-23)27-9-6-21(24(29-27)16-20-4-2-1-3-5-20)10-13-28(33)19-30-14-11-22(28)12-15-30/h1-6,9,22-23,25-26,32-33H,7-8,11-12,14-19H2/t25-,26-,28-/m1/s1 |
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| InChIKey | UUQSUXBCZVSPRJ-STROYTFGSA-N |
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| XLogP | 2.21 |
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| TPSA | 69.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 459.59 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-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-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 21350215) is (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is O[C@@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1OC1CC1.
What is the InChIKey of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is UUQSUXBCZVSPRJ-STROYTFGSA-N. The full InChI is InChI=1S/C28H33N3O3/c32-25-17-31(18-26(25)34-23-7-8-23)27-9-6-21(24(29-27)16-20-4-2-1-3-5-20)10-13-28(33)19-30-14-11-22(28)12-15-30/h1-6,9,22-23,25-26,32-33H,7-8,11-12,14-19H2/t25-,26-,28-/m1/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 459.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-benzyl-6-[(3R,4R)-3-cyclopropyloxy-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 21350215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).