BI-135585 , CAS No.1114561-85-1

CAS: 1114561-85-1 Cat. No.: B986750 PubChem CID: 44476893

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CCC(OC3=O)(CC(C)(C)O)C4=CC=CC=C4
• IUPAC Name: (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
• InChIKey: TXNPQZGSVXLGGP-MMTVBGGISA-N
• INCHI: 1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3/t20-,28-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CC[C@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4
• Alternate CAS: 1114561-85-1
• PubChem CID: 44476893

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinones Dihydropyridines Benzene and substituted derivatives 1,3-oxazinanes Tertiary alcohols Heteroaromatic compounds Carbamate esters Tertiary amines Lactams Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - 1,3-oxazinane - Hydropyridine - Oxazinane - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Carbamic acid ester - Lactam - Tertiary amine - Azacycle - Oxacycle - Alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 460.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 460.236 Da
• Monoisotopic Mass: 460.236 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 820.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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