About (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione (PubChem CID 177314872) has the molecular formula C21H20N2O2
and a molecular weight of 332.40 g/mol. Its IUPAC name is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione |
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| PubChem CID | 177314872 |
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| Molecular Formula | C21H20N2O2 |
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| Molecular Weight | 332.40 g/mol |
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| Exact Mass | 332.15 |
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| IUPAC Name | (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione |
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| SMILES | CN1C(=O)C/C(=C\c2ccccc2N2CCc3ccccc3C2)C1=O |
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| InChI | InChI=1S/C21H20N2O2/c1-22-20(24)13-18(21(22)25)12-16-7-4-5-9-19(16)23-11-10-15-6-2-3-8-17(15)14-23/h2-9,12H,10-11,13-14H2,1H3/b18-12+ |
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| InChIKey | ISUANPSWCKCFBY-LDADJPATSA-N |
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| XLogP | 3.02 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 25 |
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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 | 332.40 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione (CID 177314872) is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C/C(=C\c2ccccc2N2CCc3ccccc3C2)C1=O.
What is the InChIKey of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione?
The InChIKey is ISUANPSWCKCFBY-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-22-20(24)13-18(21(22)25)12-16-7-4-5-9-19(16)23-11-10-15-6-2-3-8-17(15)14-23/h2-9,12H,10-11,13-14H2,1H3/b18-12+.
What are the key properties of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione?
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione has a molecular weight of 332.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 177314872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).