(2S)-3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-N-(3R)-3-piperidinyl-2H-1-benzopyran-2-carboxamide , ROS-redox modulator, CAS No.1541170-75-5, ROS-redox modulator

CAS: 1541170-75-5 Cat. No.: S671282 Molecular Weight: 332.4 PubChem CID: 72710875

Synonyms

Sonlicromanol | AKOS040752260 | 2H-1-Benzopyran-2-carboxamide, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-N-(3R)-3-piperidinyl-, (2S)- | Q27896123 | CHEMBL4802153 | JCU3O35RDS | SONLICROMANOL [INN] | (2S)-3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-N-(3R)-3-

Storage

Room temperature

Specifications

Synonyms

Sonlicromanol | AKOS040752260 | 2H-1-Benzopyran-2-carboxamide, 3, 4-dihydro-6-hydroxy-2, 5, 7, 8-tetramethyl-N-(3R)-3-piperidinyl-, (2S)- | Q27896123 | CHEMBL4802153 | JCU3O35RDS | SONLICROMANOL [INN] | (2S)-3, 4-Dihydro-6-hydroxy-2, 5, 7, 8-tetramethyl-N-(3R)-3-

Storage

Room temperature

Action Type

MODULATOR

Mechanism of action

ROS-redox modulator

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(CCC(O2)(C)C(=O)NC3CCCNC3)C(=C1O)C)C
• IUPAC Name: (2S)-6-hydroxy-2,5,7,8-tetramethyl-N-[(3R)-piperidin-3-yl]-3,4-dihydrochromene-2-carboxamide
• InChIKey: LZYWLEPSQNXESC-KUHUBIRLSA-N
• INCHI: 1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1
• Isomeric SMILES: CC1=C(C2=C(CC[C@@](O2)(C)C(=O)N[C@@H]3CCCNC3)C(=C1O)C)C
• PubChem CID: 72710875
• Molecular Weight: 332.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Phenols Alkyl aryl ethers Piperidines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Phenol - Piperidine - Benzenoid - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 332.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 332.21 Da
• Monoisotopic Mass: 332.21 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 472.000
• 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