About (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile
(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (PubChem CID 159966161) has the molecular formula C26H27N3O2
and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.
Molecular Properties
| Compound Name | (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile |
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| PubChem CID | 159966161 |
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| Molecular Formula | C26H27N3O2 |
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| Molecular Weight | 413.52 g/mol |
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| Exact Mass | 413.21 |
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| IUPAC Name | (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile |
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| SMILES | CN1Cc2cc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@]45CC[C@H](CN4)C5)cc3)ccc2C1=O |
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| InChI | InChI=1S/C26H27N3O2/c1-29-16-22-12-21(6-7-23(22)25(29)31)20-4-2-17(3-5-20)10-19(14-27)11-24(30)26-9-8-18(13-26)15-28-26/h2-7,12,18-19,28H,8-11,13,15-16H2,1H3/t18-,19+,26-/m0/s1 |
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| InChIKey | ODYONTYGAMPSDX-ANSQWYIGSA-N |
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| XLogP | 3.72 |
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| TPSA | 73.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 413.52 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile (CID 159966161) is (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is CN1Cc2cc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@]45CC[C@H](CN4)C5)cc3)ccc2C1=O.
What is the InChIKey of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is ODYONTYGAMPSDX-ANSQWYIGSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-29-16-22-12-21(6-7-23(22)25(29)31)20-4-2-17(3-5-20)10-19(14-27)11-24(30)26-9-8-18(13-26)15-28-26/h2-7,12,18-19,28H,8-11,13,15-16H2,1H3/t18-,19+,26-/m0/s1.
What are the key properties of (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 413.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-1-yl]-2-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 159966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).