Pinafide , CAS No.54824-20-3

CAS: 54824-20-3 Cat. No.: P668244 Summenformel: C₁₈H₁₇N₃O₄ Molekulargewicht: 339.3 PubChem CID: 327045

Synonyms

Pinafide|Pinafide [INN]|5-nitro-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione|M 12210; MADE 12210; NSC 300289|Pinafida|Pinafidum|Pinafidum [INN-Latin]|Pinafida [INN-Spanish]|M-12210|1H-Benz(de)isoquinoline-1,3(2H)-dione, 2-(2-(pyrrolidinyl)ethyl)-5-nitro-|3-Nitro-N-(2-(1-pyrrolidinyl)ethyl)naphthalimide|3-NITRO-N-(2-(1-PYRROLIDINYL)-ETHYL)NAPHTHALIMIDE|NAPHTHALIMIDE, 2-(2-(PYRROLIDINYL)ETHYL)-5-NITRO-|1H-Benz[de]isoquinoline-1, 5-nitro-2-[2-(1-pyrrolidinyl)ethyl]-|5-nitro-2-(2-pyrrolidinoethyl)benzo[de]isoquinoline-1,3-quinone|5-nitro-2-[2-(1-pyrrolidinyl)ethyl]benzo[de]isoquinoline-1,3-dione|{1H-Benz[de]isoquinoline-1,3(2H)-dione,} {5-nitro-2-[2-(1-pyrrolidinyl)ethyl]-}|5-Nitro-2-(2-(1-pyrrolidinyl)ethyl)-1H-benz(de)isoquinoline-1,3(2H)-dione|5-Nitro-2-[2-(pyrrolidin-1-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione|5-(Hydroxy(oxido)amino)-2-(2-(1-pyrrolidinyl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Storage

Room temperature

Spezifikationen

Synonyme

Pinafide | Pinafide [INN] | 5-nitro-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione | M 12210; MADE 12210; NSC 300289 | Pinafida | Pinafidum | Pinafidum [INN-Latin] | Pinafida [INN-Spanish] | M-12210 | 1H-Benz(de)isoquinoline-1,3(2H)-dione, 2-(2-(pyrrolidinyl)ethyl)-5-nitro- | 3-Nitro-N-(2-(1-pyrrolidinyl)ethyl)naphthalimide | 3 Show more

Storage

Room temperature

Produkteigenschaften

ALogP

2.5

Namen und Kennungen

Kanonisches Lächeln

C1CCN(C1)CCN2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]

IUPAC Name

5-nitro-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione

InChIKey

GBOQUHPYCRYKGV-UHFFFAOYSA-N

INCHI

1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2

Isomere SMILES

C1CCN(C1)CCN2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]

PubChem CID

327045

Molekulargewicht

339.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Isoquinolones and derivatives Nitroaromatic compounds N-substituted carboxylic acid imides N-alkylpyrrolidines Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-nitronaphthalene - Isoquinolone - Nitroaromatic compound - Carboxylic acid imide, n-substituted - N-alkylpyrrolidine - Carboxylic acid imide - Pyrrolidine - Amino acid or derivatives - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Organic salt - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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.

DOI: 10.1186/s13321-016-0174-y

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PAX8 Tchem Paired box protein Pax-8 (1 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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NR1H2 Tchem LXR-beta (3841 Activities)

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BJ (6930 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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microRNA 21 (64692 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)

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UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 Activities)

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Top2 DNA topoisomerase II (15 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Calf thymus DNA (4845 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 339.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 339.122 Da
• Monoisotopic Mass: 339.122 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 569.000
• 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