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

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

Storage

Room temperature

사양

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

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

이성체 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

대체 CAS

1114561-85-1

PubChem CID

44476893

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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