General Information of the Compound
Compound ID
CP0910835
Compound Name
(1R,2S,3S,5S)-methyl 8-(3-iodoallyl)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
    Show/Hide
Structure
Formula
C21H28INO2
Molecular Weight
453.364
Canonical SMILES
CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1
    Show/Hide
InChI
InChI=1S/C21H28INO2/c1-3-5-15-6-8-16(9-7-15)18-14-17-10-11-19(20(18)21(24)25-2)23(17)13-4-12-22/h4,6-9,12,17-20H,3,5,10-11,13-14H2,1-2H3/b12-4+/t17-,18+,19+,20-/m0/s1
    Show/Hide
InChIKey
LRZIIDDMLMCOJY-LUVSFPRASA-N
Physicochemical Property
logP
4.6973
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10527655
SID: 15553679
ChEMBL ID
CHEMBL1945245
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 371.54 nM
   TI
   LI
   LO
   TS