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· · COA & SDS available for every product · Same-day shipping on in-stock items Home Applications Drug Discovery 2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1,3-dione , CAS No.326907-77-1 2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1,3-dione , CAS No.326907-77-1
Synonyms
SMR000177988 | 2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1,3-dione | 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione | 3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]p
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Why this grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
SMR000177988 | 2-[3-(4-Benzo[1, 3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1, 3-dione | 2-[3-[4-(1, 3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1, 3-dione | 3-(3-{4-[(2H-1, 3-benzodioxol-5-yl)methyl]p
Product Properties Names and Identifiers Canonical Smiles C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O IUPAC Name 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione InChIKey IRRQHTCHHPJKLO-UHFFFAOYSA-N INCHI 1S/C27H25N3O5/c31-24(29-13-11-28(12-14-29)16-18-7-8-22-23(15-18)35-17-34-22)9-10-30-26(32)20-5-1-3-19-4-2-6-21(25(19)20)27(30)33/h1-8,15H,9-14,16-17H2 Isomeric SMILES C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O Molecular Weight 471.5 Reaxy-Rn 29704596 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29704596&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification 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 Naphthalenes Benzodioxoles N-alkylpiperazines Aralkylamines N-substituted carboxylic acid imides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Isoquinolone - Naphthalene - Benzodioxole - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Benzenoid - Piperazine - Carboxylic acid imide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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 Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 471.500 g/mol XLogP3 2.700 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 5 Exact Mass 471.179 Da Monoisotopic Mass 471.179 Da Topological Polar Surface Area 79.400 Ų Heavy Atom Count 35 Formal Charge 0 Complexity 798.000 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
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