9,10-dimethoxy-1,6,7,11b-tetrahydro-2H-pyrido[2,1-a]isoquinoline-2,4(3H)-dione , CAS No.5911-65-9

CAS: 5911-65-9 Cat. No.: D1247213 Molecular Weight: 275.3 PubChem CID: 3379225

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C3CC(=O)CC(=O)N3CCC2=C1)OC
• IUPAC Name: 9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
• InChIKey: XFQOUAQRCFBYQW-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO4/c1-19-13-5-9-3-4-16-12(6-10(17)7-15(16)18)11(9)8-14(13)20-2/h5,8,12H,3-4,6-7H2,1-2H3
• Isomeric SMILES: COC1=C(C=C2C3CC(=O)CC(=O)N3CCC2=C1)OC
• PubChem CID: 3379225
• Molecular Weight: 275.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Piperidinediones Anisoles Delta lactams Alkyl aryl ethers 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Phenol ether - Piperidinedione - Alkyl aryl ether - Delta-lactam - Piperidinone - 1,3-dicarbonyl compound - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Cyclic ketone - Carboxamide group - Ketone - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 275.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 275.116 Da
• Monoisotopic Mass: 275.116 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1