5-amino-3,4-dihydroisoquinolin-1(2H)-one , CAS No.129075-53-2

CAS: 129075-53-2 Cat. No.: A669216 Molecular Weight: 162.19 PubChem CID: 18369509

Synonyms

5-amino-3,4-dihydroisoquinolin-1(2H)-one | 5-AMINO-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE | 5-amino-3,4-dihydro-1(2H)-isoquinolinone | 5-AMINO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE | V57WB58CNQ | RTPKPVYTPRJRBY-UHFFFAOYSA-N | DTXSID801274727 | BDBM50306284 | AKOS

Storage

Room temperature

Specifications

Synonyms

5-amino-3, 4-dihydroisoquinolin-1(2H)-one | 5-AMINO-1, 2, 3, 4-TETRAHYDROISOQUINOLIN-1-ONE | 5-amino-3, 4-dihydro-1(2H)-isoquinolinone | 5-AMINO-3, 4-DIHYDRO-2H-ISOQUINOLIN-1-ONE | V57WB58CNQ | RTPKPVYTPRJRBY-UHFFFAOYSA-N | DTXSID801274727 | BDBM50306284 | AKOS

Storage

Room temperature

Product Properties

• ALogP: 0.6

Names and Identifiers

• Canonical Smiles: C1CNC(=O)C2=C1C(=CC=C2)N
• IUPAC Name: 5-amino-3,4-dihydro-2H-isoquinolin-1-one
• InChIKey: RTPKPVYTPRJRBY-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
• Isomeric SMILES: C1CNC(=O)C2=C1C(=CC=C2)N
• PubChem CID: 18369509
• Molecular Weight: 162.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Benzenoids Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Benzenoid - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 162.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.079 Da
• Monoisotopic Mass: 162.079 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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