2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione , CAS No.M668628

CAS: M668628 Cat. No.: M668628 Molecular Weight: 425.4

Synonyms

2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione | CBMicro_043647 | Oprea1_416371 | Oprea1_756592 | ZIRMIZXHXVTMLL-UHFFFAOYSA-N | BDBM50398010 | STK860076 | AKOS003595910 | BIM-0043546.P001 | FT-0746940 | IYS

Storage

Room temperature

Specifications

Synonyms

2-{2-[3-(4-methoxyphenyl)-4-oxo-3, 4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1, 3(2H)-dione | CBMicro_043647 | Oprea1_416371 | Oprea1_756592 | ZIRMIZXHXVTMLL-UHFFFAOYSA-N | BDBM50398010 | STK860076 | AKOS003595910 | BIM-0043546.P001 | FT-0746940 | IYS

Storage

Room temperature

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCN4C(=O)C5=CC=CC=C5C4=O
• IUPAC Name: 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
• InChIKey: ZIRMIZXHXVTMLL-UHFFFAOYSA-N
• INCHI: 1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CCN4C(=O)C5=CC=CC=C5C4=O
• Molecular Weight: 425.4
• Reaxy-Rn: 20893964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20893964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Quinazolines Methoxyanilines Isoindoles Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers N-substituted carboxylic acid imides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Diazanaphthalene - Quinazoline - Isoindole - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid imide - Lactam - Ether - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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)

PDE10A Tclin cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (2 Activities)

Discover Target: PDE10A

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 425.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 425.138 Da
• Monoisotopic Mass: 425.138 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 764.000
• 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