MS 073 - ≥98% , CAS No.129716-45-6

CAS: 129716-45-6 Cat. No.: M983796 Formula: C₃₁H₃₃N₃O₂ Molecular Weight: 479.600

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCN(CC4)CC(COC5=CC=CC6=C5C=CC=N6)O

IUPAC Name

1-quinolin-5-yloxy-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-2-ol

InChIKey

YLQSXCMKFKBZLE-UHFFFAOYSA-N

INCHI

1S/C31H33N3O2/c35-25(22-36-30-13-5-12-29-28(30)11-6-16-32-29)21-33-17-19-34(20-18-33)31-26-9-3-1-7-23(26)14-15-24-8-2-4-10-27(24)31/h1-13,16,25,31,35H,14-15,17-22H2

Molecular Weight

479.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Quinolines and derivatives N-alkylpiperazines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Quinoline - Alkyl aryl ether - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alcohol - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene 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

Chemical and Physical Properties

• Molecular Weight: 479.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 479.257 Da
• Monoisotopic Mass: 479.257 Da
• Topological Polar Surface Area: 48.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1