TCS-OX2-29   Click here for help

GtoPdb Ligand ID: 4038

Synonyms: compound 29 [PMID: 14643355] [2] | KB-11822 | TCS OX2 29
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 63.69
Molecular weight 397.24
XLogP 2.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc2CN(CCc2cc1OC)C(=O)C(C(C)(C)C)NCc1ccncc1
Isomeric SMILES COc1cc2CN(CCc2cc1OC)C(=O)[C@H](C(C)(C)C)NCc1ccncc1
InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
InChI Key COFVZFLCAOUMJT-OAQYLSRUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one
Synonyms Click here for help
compound 29 [PMID: 14643355] [2] | KB-11822 | TCS OX2 29
Database Links Click here for help
CAS Registry No. 372523-75-6 (source: Scifinder)
ChEMBL Ligand CHEMBL142009
GtoPdb PubChem SID 178100862
PubChem CID 10408514
Search Google for chemical match using the InChIKey COFVZFLCAOUMJT-OAQYLSRUSA-N
Search Google for chemicals with the same backbone COFVZFLCAOUMJT
Search UniChem for chemical match using the InChIKey COFVZFLCAOUMJT-OAQYLSRUSA-N
Search UniChem for chemicals with the same backbone COFVZFLCAOUMJT
Wikipedia TCS-OX2-29