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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 | C1CN(CCN1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C5=CC=C(C=C5)S(=O)(=O)N6CCOCC6 |
|---|---|
| IUPAC Name | 2-[2-[4-(4-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione |
| InChIKey | OBYOXBUTCLVLMG-UHFFFAOYSA-N |
| INCHI | 1S/C29H30N4O6S/c34-27(22-7-9-23(10-8-22)40(37,38)32-17-19-39-20-18-32)31-14-11-30(12-15-31)13-16-33-28(35)24-5-1-3-21-4-2-6-25(26(21)24)29(33)36/h1-10H,11-20H2 |
| Molecular Weight | 562.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Benzenesulfonamides Naphthalenes Benzamides Benzenesulfonyl compounds Benzoyl derivatives N-alkylpiperazines Organosulfonamides N-substituted carboxylic acid imides Morpholines Sulfonyls Tertiary carboxylic acid amides Amino acids and derivatives Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Benzenesulfonamide - Naphthalene - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Morpholine - Carboxylic acid imide, n-substituted - Oxazinane - Organosulfonic acid amide - Piperazine - Carboxylic acid imide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Ether - Azacycle - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic nitrogen compound - Organosulfur 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 | 562.600 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 562.189 Da |
| Monoisotopic Mass | 562.189 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 1030.000 |
| 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-[2-[4-(4-Morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione , CAS No.5858-77-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)