10,11-Methylenedioxy-N-propylnoraporphine , CAS No.81264-57-5

CAS: 81264-57-5 Cat. No.: M1001445 Peso molecular: 343.85 PubChem CID: 133642

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C5=C(C=C4)OCO5
• IUPAC Name: (12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene
• InChIKey: YSONYEIWWIFWEV-MRXNPFEDSA-N
• INCHI: 1S/C20H21NO2/c1-2-9-21-10-8-13-4-3-5-15-18(13)16(21)11-14-6-7-17-20(19(14)15)23-12-22-17/h3-7,16H,2,8-12H2,1H3/t16-/m1/s1
• Isómeros SMILES: CCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C5=C(C=C4)OCO5
• PubChem CID: 133642
• Peso molecular: 343.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Benzodioxoles Aralkylamines Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Phenanthrene - Benzoquinoline - Tetrahydroisoquinoline - Quinoline - Naphthalene - Benzodioxole - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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

Propiedades químicas y físicas

• Peso molecular: 307.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 307.157 Da
• Monoisotopic Mass: 307.157 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 441.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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