Ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate , CAS No.784127-15-7

CAS: 784127-15-7 Cat. No.: E669165 Molecular Weight: 290.31

Synonyms

ETHYL 1-(AMINOMETHYL)-6,8-DIMETHOXYISOQUINOLINE-4-CARBOXYLATE | DTXSID90472439 | YWERKLDMXHCBDE-UHFFFAOYSA-N | BDBM50090198 | AB44614 | FT-0644877 | A839413 | 1-Aminomethyl-6,8-dimethoxy-isoquinoline-4-carboxylic acid ethyl ester | 1-Aminomethyl-6,8-dimet

Storage

Room temperature

Specifications

Synonyms

ETHYL 1-(AMINOMETHYL)-6, 8-DIMETHOXYISOQUINOLINE-4-CARBOXYLATE | DTXSID90472439 | YWERKLDMXHCBDE-UHFFFAOYSA-N | BDBM50090198 | AB44614 | FT-0644877 | A839413 | 1-Aminomethyl-6, 8-dimethoxy-isoquinoline-4-carboxylic acid ethyl ester | 1-Aminomethyl-6, 8-dimet

Storage

Room temperature

Product Properties

• ALogP: 1.2

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(C2=C1C=C(C=C2OC)OC)CN
• IUPAC Name: ethyl 1-(aminomethyl)-6,8-dimethoxyisoquinoline-4-carboxylate
• InChIKey: YWERKLDMXHCBDE-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O4/c1-4-21-15(18)11-8-17-12(7-16)14-10(11)5-9(19-2)6-13(14)20-3/h5-6,8H,4,7,16H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(C2=C1C=C(C=C2OC)OC)CN
• Molecular Weight: 290.31
• Reaxy-Rn: 8633686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8633686&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridinecarboxylic acids Anisoles 2-pyridylmethylamines Aralkylamines Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - 2-pyridylmethylamine - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Primary aliphatic amine - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Associated Targets(Human)

DPP4 Tclin Dipeptidyl peptidase 4 (2 Activities)

Discover Target: DPP4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 290.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 290.127 Da
• Monoisotopic Mass: 290.127 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 353.000
• 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