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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(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCC(CC3)CN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
|---|---|
| IUPAC Name | 2-[[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione |
| InChIKey | PBCVFPLNIAEGRZ-UHFFFAOYSA-N |
| INCHI | 1S/C29H29N3O5S/c33-27(22-9-11-23(12-10-22)38(36,37)31-15-1-2-16-31)30-17-13-20(14-18-30)19-32-28(34)24-7-3-5-21-6-4-8-25(26(21)24)29(32)35/h3-12,20H,1-2,13-19H2 |
| Molecular Weight | 531.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzoylpiperidines |
| Alternative Parents | N-benzoylpiperidines Isoquinolones and derivatives Benzenesulfonamides Naphthalenes Benzamides Benzenesulfonyl compounds Organosulfonamides N-substituted carboxylic acid imides Tertiary carboxylic acid amides Pyrrolidines Sulfonyls Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzoylpiperidine - N-benzoylpiperidine - Isoquinolone - Benzenesulfonamide - Naphthalene - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - N-acyl-piperidine - Carboxylic acid imide, n-substituted - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid imide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. |
| External Descriptors | Not available |
| Molecular Weight | 531.600 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 531.183 Da |
| Monoisotopic Mass | 531.183 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 989.000 |
| 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-[[1-(4-Pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione , CAS No.326882-05-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)