1,2,3,4,5,6-Hexahydrophenanthridin-6-one , CAS No.80031-06-7

CAS: 80031-06-7 Cat. No.: H668259 Molecular Weight: 199.25 PubChem CID: 360876

Synonyms

1,2,3,4,5,6-hexahydrophenanthridin-6-one | 2,3,4,5-tetrahydro-1H-phenanthridin-6-one | 1,3,4,5-Tetrahydrophenanthridin-6(2H)-one | NSC623557 | BDBM50131021 | AKOS026741023 | NSC-623557 | 1,3,4,5-Tetrahydro-2H-phenanthridin-6-one | 1,3,4,5-tetrahydro-6(2H)

Storage

Room temperature

Specifications

Synonyms

1, 2, 3, 4, 5, 6-hexahydrophenanthridin-6-one | 2, 3, 4, 5-tetrahydro-1H-phenanthridin-6-one | 1, 3, 4, 5-Tetrahydrophenanthridin-6(2H)-one | NSC623557 | BDBM50131021 | AKOS026741023 | NSC-623557 | 1, 3, 4, 5-Tetrahydro-2H-phenanthridin-6-one | 1, 3, 4, 5-tetrahydro-6(2H)

Storage

Room temperature

Product Properties

• ALogP: 2.1

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=CC=CC=C3C(=O)N2
• IUPAC Name: 2,3,4,5-tetrahydro-1H-phenanthridin-6-one
• InChIKey: VBEGERRPLBTERS-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-2,5,7H,3-4,6,8H2,(H,14,15)
• Isomeric SMILES: C1CCC2=C(C1)C3=CC=CC=C3C(=O)N2
• PubChem CID: 360876
• Molecular Weight: 199.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridines and derivatives
• Alternative Parents: Quinolones and derivatives Isoquinolones and derivatives Pyridinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Isoquinolone - Quinolone - Isoquinoline - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• 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

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

Discover Target: PARP1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 199.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.1 Da
• Monoisotopic Mass: 199.1 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 318.000
• 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