Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Anthracenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Anthracenes
Alternative Parents	Isoquinolones and derivatives Hydroquinolones Aminoquinolines and derivatives Hydroquinolines Aryl ketones Pyridinones Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Aminoquinoline - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Quinoline - Aryl ketone - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Ketone - Organoheterocyclic compound - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	276.290 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	276.09 Da
Monoisotopic Mass	276.09 Da
Topological Polar Surface Area	63.400 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	527.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)N
IUPAC Name	10-amino-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
InChIKey	KWULQQPKJVEXMY-UHFFFAOYSA-N
INCHI	1S/C17H12N2O2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,18H2,1H3
Isómeros SMILES	CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)N
PubChem CID	236871
Peso molecular	276.29

6-Amino-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione , CAS No.14642-72-9

Specifications