Eptastigmine , CAS No.101246-68-8

CAS: 101246-68-8 Cat. No.: E667934 Summenformel: C₂₁H₃₃N₃O₂ Molekulargewicht: 359.5 PubChem CID: 65872

Synonyms

Eptastigmine | Eptastigmine [INN] | N-Demethyl-N-heptylphysostigmine | 6PZZ52D76Q | heptastigmine | Heptylphysostigmine | Physostigmine heptyl | Eptastigmina | Eptastigminum | (-)-Heptylphysostigmine | Eptastigminum [INN-Latin] | Eptastigmina [INN-Spanish

Storage

Room temperature

Spezifikationen

Synonyme

Eptastigmine | Eptastigmine [INN] | N-Demethyl-N-heptylphysostigmine | 6PZZ52D76Q | heptastigmine | Heptylphysostigmine | Physostigmine heptyl | Eptastigmina | Eptastigminum | (-)-Heptylphysostigmine | Eptastigminum [INN-Latin] | Eptastigmina [INN-Spanish

Storage

Room temperature

Produkteigenschaften

ALogP

3.6

Namen und Kennungen

Kanonisches Lächeln

CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C3C2(CCN3C)C)C

IUPAC Name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate

InChIKey

RRGMXBQMCUKRLH-CTNGQTDRSA-N

INCHI

1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1

Isomere SMILES

CCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C

PubChem CID

65872

Molekulargewicht

359.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: 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 - Indole - Dialkylarylamine - Benzenoid - N-alkylpyrrolidine - Pyrrole - Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: 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

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BCHE Tclin Cholinesterase (4 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 359.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 359.257 Da
• Monoisotopic Mass: 359.257 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• 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