Chaetominine , CAS No.918659-56-0

CAS: 918659-56-0 Cat. No.: C1046638 Formula: C₂₂H₁₈N₄O₄ Peso molecolare: 402.400

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
• IUPAC Name: (1S,10S,13R,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
• InChIKey: GEURDGODABUDHB-TYTLQBBQSA-N
• INCHI: 1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22-/m0/s1
• Peso molecolare: 402.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridoindolones
• Alternative Parents: Alpha carbolines Alpha amino acids and derivatives Quinazolines Imidazopyridines Indoles Delta lactams Pyrimidones Piperidinones Pyridines and derivatives Imidazolidinones Benzenoids Tertiary alcohols Heteroaromatic compounds Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridoindolone - Alpha-carboline - Diazanaphthalene - Alpha-amino acid or derivatives - Quinazoline - Imidazopyridine - Indole - Delta-lactam - Piperidinone - Pyrimidone - Imidazolidinone - Piperidine - Pyridine - Pyrimidine - Benzenoid - Tertiary alcohol - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazolidine - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: organic heterotetracyclic compound - indole alkaloid - lactam - quinazolines

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

Proprietà chimiche e fisiche

• Peso molecolare: 402.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 402.133 Da
• Monoisotopic Mass: 402.133 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 845.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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