O-Methyldauricine - ≥95% , CAS No.2202-17-7

CAS: 2202-17-7 Cat. No.: O1034887 Molecular Weight: 638.79 PubChem CID: 200521

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC
• IUPAC Name: (1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• InChIKey: UHYCXSGUNAWVBW-CZNDPXEESA-N
• INCHI: 1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1
• Isomeric SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC
• PubChem CID: 200521
• Molecular Weight: 638.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Lignans, neolignans and related compounds Diphenylethers Diarylethers Tetrahydroisoquinolines Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Oxyneolignan skeleton - Diphenylether - Diaryl ether - Tetrahydroisoquinoline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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: 638.800 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 638.336 Da
• Monoisotopic Mass: 638.336 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 948.000
• 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