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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1(CC(C2=CC=CC=C2N1C(=O)CN3C(=O)C4CCCCC4C3=O)(C)C5=CC=CC=C5)C |
|---|---|
| IUPAC Name | 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione |
| InChIKey | VDGHBABJLAMNGG-UHFFFAOYSA-N |
| INCHI | 1S/C28H32N2O3/c1-27(2)18-28(3,19-11-5-4-6-12-19)22-15-9-10-16-23(22)30(27)24(31)17-29-25(32)20-13-7-8-14-21(20)26(29)33/h4-6,9-12,15-16,20-21H,7-8,13-14,17-18H2,1-3H3 |
| Molecular Weight | 444.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Phenylquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylquinolines |
| Alternative Parents | Alpha amino acids and derivatives Hydroquinolines Isoindolones Isoindoles Pyrrolidine-2-ones Benzene and substituted derivatives N-substituted carboxylic acid imides N-alkylpyrrolidines Tertiary carboxylic acid amides Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - Alpha-amino acid or derivatives - Tetrahydroquinoline - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 444.600 g/mol |
|---|---|
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 444.241 Da |
| Monoisotopic Mass | 444.241 Da |
| Topological Polar Surface Area | 57.700 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 777.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione , CAS No.459791-42-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)