Alectinib intermediate - ≥98% , CAS No.1256698-41-5

CAS: 1256698-41-5 Cat. No.: A964439 Molecular Weight: 556.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)N4CCC(CC4)N5CCOCC5
• IUPAC Name: tert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylate
• InChIKey: ULNYFVQKXJYKEQ-UHFFFAOYSA-N
• INCHI: 1S/C34H44N4O3/c1-7-24-9-10-25(21-29(24)38-14-12-26(13-15-38)37-16-18-40-19-17-37)34(5,6)31-30(32(39)41-33(2,3)4)27-11-8-23(22-35)20-28(27)36-31/h8-11,20-21,26,36H,7,12-19H2,1-6H3
• Molecular Weight: 556.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Indolecarboxylic acids and derivatives Indoles Phenylpropanes Pyrrole carboxylic acids and derivatives Aniline and substituted anilines Dialkylarylamines Aminopiperidines Substituted pyrroles Morpholines Vinylogous amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Phenylpiperidine - Indole - Indole or derivatives - Phenylpropane - Pyrrole-3-carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 4-aminopiperidine - Benzenoid - Oxazinane - Substituted pyrrole - Morpholine - Monocyclic benzene moiety - Vinylogous amide - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Dialkyl ether - Ether - Carbonitrile - Nitrile - Cyanide - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 556.700 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 556.341 Da
• Monoisotopic Mass: 556.341 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 939.000
• 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