General Information of the Compound
Compound ID
CP0403385
Compound Name
3,6-dimethyl-3,4,5,6,7,9,13,14-octahydro[3,2-g]azecine
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Structure
Formula
C19H23N3
Molecular Weight
293.414
Canonical SMILES
CN1CCc2c(Cc3[nH]c4ccccc4c3CC1)ccn2C
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InChI
InChI=1S/C19H23N3/c1-21-10-8-16-15-5-3-4-6-17(15)20-18(16)13-14-7-12-22(2)19(14)9-11-21/h3-7,12,20H,8-11,13H2,1-2H3
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InChIKey
OAZSHGRDDGNHHT-UHFFFAOYSA-N
Physicochemical Property
logP
3.1276
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
23.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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).

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PubChem ID
CID: 10891703
SID: 15938990
ChEMBL ID
CHEMBL378358
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS