2-(4-Methylpiperazin-1-Yl)benzo[c][1,5]naphthyridin-6(5h)-One , CAS No.433726-76-2

CAS: 433726-76-2 Cat. No.: M669003 Molecular Weight: 294.35

Synonyms

2-(4-Methylpiperazin-1-Yl)benzo[c][1,5]naphthyridin-6(5h)-One | KR 33152 | 2-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one | DTXSID30430856 | YRVTWLAUEOBDFG-UHFFFAOYSA-N | EX-A5943 | BDBM50130575 | Q27460620 | 2-(4-Methyl-piperazin-1-yl)-5H-

Storage

Room temperature

Specifications

Synonyms

2-(4-Methylpiperazin-1-Yl)benzo[c][1, 5]naphthyridin-6(5h)-One | KR 33152 | 2-(4-methylpiperazin-1-yl)-5H-benzo[c][1, 5]naphthyridin-6-one | DTXSID30430856 | YRVTWLAUEOBDFG-UHFFFAOYSA-N | EX-A5943 | BDBM50130575 | Q27460620 | 2-(4-Methyl-piperazin-1-yl)-5H-

Storage

Room temperature

Product Properties

• ALogP: 1.7

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC3=C(C=C2)NC(=O)C4=CC=CC=C43
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one
• InChIKey: YRVTWLAUEOBDFG-UHFFFAOYSA-N
• INCHI: 1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)
• Isomeric SMILES: CN1CCN(CC1)C2=NC3=C(C=C2)NC(=O)C4=CC=CC=C43
• Molecular Weight: 294.35
• Reaxy-Rn: 9504226
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9504226&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Isoquinolones and derivatives Naphthyridines Dialkylarylamines Aminopyridines and derivatives Pyridinones N-methylpiperazines Benzenoids Imidolactams Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Isoquinolone - Isoquinoline - Naphthyridine - Dialkylarylamine - Aminopyridine - Pyridinone - N-methylpiperazine - N-alkylpiperazine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 294.350 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 294.148 Da
• Monoisotopic Mass: 294.148 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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