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T 82

CAT: 0931-T13239-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T13239-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
252264-92-9
Target
5-HT Receptor, Cholinesterase (ChE), Others
Related Pathways
Neuroscience, GPCR/G Protein, Others
Bioactivity
T 82 is an antagonist of 5-HT3 and inhibitor of acetylcholinesterase (AChE) and used for the treatment of Alzheimer's Disease.
Smiles
OC(=O)\C=C\C(O)=O.COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12.COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12
Molecular Formula
C56H62N6O8
Molecular Weight
947.146
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2-(1-benzylpiperidin-4-yl)ethyl)-2,3-dihydro-9-methoxy-1H-pyrrolo(3,4-b)quinolin-1-one hemifumarate

structure in first source

CAS Number252264-92-9
PubChem CID9876323
IUPAC Namebis(2-[2-(1-benzylpiperidin-4-yl)ethyl]-9-methoxy-3H-pyrrolo[3,4-b]quinolin-1-one);(E)-but-2-enedioic acid
Molecular FormulaC56H62N6O8
Molecular Weight947.1
Topological Polar Surface Area166
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count70
Formal Charge0
Complexity718
SMILES
COC1=C2C(=NC3=CC=CC=C31)CN(C2=O)CCC4CCN(CC4)CC5=CC=CC=C5.COC1=C2C(=NC3=CC=CC=C31)CN(C2=O)CCC4CCN(CC4)CC5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C26H29N3O2.C4H4O4/c2*1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20;5-3(6)1-2-4(7)8/h2*2-10,19H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
SBNVPBCNIIPOSY-WXXKFALUSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-(1-benzylpiperidin-4-yl)ethyl)-2,3-dihydro-9-methoxy-1H-pyrrolo(3,4-b)quinolin-1-one hemifumarate
CAS: 252264-92-9
CID: 9876323
Formula: C56H62N6O8
MW: 947.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass946.46291296
Monoisotopic Mass946.46291296
Topological Polar Surface Area166 Ų
Heavy Atom Count70
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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