About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110565520) has the molecular formula C28H26N2O3
and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.
Molecular Properties
| Compound Name | 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione |
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| PubChem CID | 110565520 |
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| Molecular Formula | C28H26N2O3 |
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| Molecular Weight | 438.53 g/mol |
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| Exact Mass | 438.19 |
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| IUPAC Name | 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione |
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| SMILES | COc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(Cc2ccc(C)cc2)C1=O |
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| InChI | InChI=1S/C28H26N2O3/c1-19-11-13-20(14-12-19)17-30-27(31)25(23-9-5-6-10-24(23)33-2)26(28(30)32)29-16-15-21-7-3-4-8-22(21)18-29/h3-14H,15-18H2,1-2H3 |
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| InChIKey | MWHPKEQOWMISNB-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 438.53 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (CID 110565520) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is MWHPKEQOWMISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-19-11-13-20(14-12-19)17-30-27(31)25(23-9-5-6-10-24(23)33-2)26(28(30)32)29-16-15-21-7-3-4-8-22(21)18-29/h3-14H,15-18H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110565520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).