LY233536   

GtoPdb Ligand ID: 4244

Synonyms: LY 233536 | LY-233536
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 103.79
Molecular weight 265.15
XLogP 1.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1NCC2C(C1)CC(CC2)Cc1nnn[nH]1
Isomeric SMILES OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)C[C@@H](CC2)Cc1nnn[nH]1
InChI InChI=1S/C12H19N5O2/c18-12(19)10-5-9-3-7(1-2-8(9)6-13-10)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)/t7-,8-,9+,10-/m1/s1
InChI Key ACTONBBIVMTUAJ-DOLQZWNJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R,4aS,6R,8aS)-6-(1H-1,2,3,4-tetrazol-5-ylmethyl)-decahydroisoquinoline-3-carboxylic acid
Synonyms
LY 233536 | LY-233536
Database Links
CAS Registry No. 136845-59-5 (source: Scifinder)
GtoPdb PubChem SID 178101061
PubChem CID 126239
Search Google for chemical match using the InChIKey ACTONBBIVMTUAJ-DOLQZWNJSA-N
Search Google for chemicals with the same backbone ACTONBBIVMTUAJ
Search UniChem for chemical match using the InChIKey ACTONBBIVMTUAJ-DOLQZWNJSA-N
Search UniChem for chemicals with the same backbone ACTONBBIVMTUAJ