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TAK-802

CAT: 0013-GTR19241930-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241930-02Size:50 mg
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Description
TAK-802 is a potent and selective acetylcholinesterase inhibitor used in neuroscience research. It is applied in vitro and in vivo to study cholinergic signaling and has been investigated in models of myasthenia gravis and orthostatic hypotension.
CAS Number
263248-16-4
Field of Research
Epigenetics & Chromatin
Smiles
O=C (C=1C=C2C3=C (C1) CCN3C (=O) CC2) CCC4CCN (CC=5C=CC=C (F) C5) CC4
Molecular Formula
C26H29FN2O2
Molecular Weight
420.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-[3-[1-[(3-fluorophenyl)methyl]-4-piperidinyl]-1-oxopropyl]-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-4-one
CAS Number263248-16-4
PubChem CID9888392
IUPAC Name6-[3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
Molecular FormulaC26H29FN2O2
Molecular Weight420.5
XLogP3.6
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
C1CN(CCC1CCC(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC5=CC(=CC=C5)F
InChI
InChI=1S/C26H29FN2O2/c27-23-3-1-2-19(14-23)17-28-11-8-18(9-12-28)4-6-24(30)22-15-20-5-7-25(31)29-13-10-21(16-22)26(20)29/h1-3,14-16,18H,4-13,17H2
InChIKey
RAYMNBAAUXRZHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-[3-[1-[(3-fluorophenyl)methyl]-4-piperidinyl]-1-oxopropyl]-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-4-one
CAS: 263248-16-4
CID: 9888392
Formula: C26H29FN2O2
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass420.22130633
Monoisotopic Mass420.22130633
Topological Polar Surface Area40.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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