Quilostigmine , CAS No.139314-01-5

CAS: 139314-01-5 Cat. No.: Q983800 PubChem CID: 132228

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C
• IUPAC Name: [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• InChIKey: IIFRKALDATVOJE-GGAORHGYSA-N
• INCHI: 1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1
• Isomeric SMILES: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C
• Alternate CAS: 139314-01-5
• PubChem CID: 132228
• MeSH Entry Terms: NXX 066;NXX-066;quilostigmine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Tetrahydroisoquinolines Indoles Dialkylarylamines N-alkylpyrrolidines Benzenoids Pyrroles Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Tetrahydroisoquinoline - Indole - Dialkylarylamine - Benzenoid - N-alkylpyrrolidine - Pyrrole - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 377.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 377.21 Da
• Monoisotopic Mass: 377.21 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 613.000
• 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