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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CCN(CC1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
|---|---|
| IUPAC Name | 2-[3-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione |
| InChIKey | XAUUAMRKPGLLND-UHFFFAOYSA-N |
| INCHI | 1S/C30H29N5O3S/c36-26(33-17-5-2-6-18-33)20-39-30-32-31-25(35(30)22-12-3-1-4-13-22)16-9-19-34-28(37)23-14-7-10-21-11-8-15-24(27(21)23)29(34)38/h1,3-4,7-8,10-15H,2,5-6,9,16-20H2 |
| Molecular Weight | 539.6 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Phenyl-1,2,4-triazoles Naphthalenes N-acylpiperidines Alkylarylthioethers N-substituted carboxylic acid imides Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Phenyltriazole - Phenyl-1,2,4-triazole - Naphthalene - N-acyl-piperidine - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Piperidine - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Triazole - Tertiary carboxylic acid amide - Carboxylic acid imide - Azole - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Molecular Weight | 539.600 g/mol |
|---|---|
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 539.199 Da |
| Monoisotopic Mass | 539.199 Da |
| Topological Polar Surface Area | 114.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 862.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[3-[5-(2-Oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]benzo[de]isoquinoline-1,3-dione , CAS No.325693-60-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)