denopamine   

GtoPdb Ligand ID: 534

Synonyms: TA 064 | TA-064
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 70.95
Molecular weight 317.16
XLogP 1.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(CCNCC(c2ccc(cc2)O)O)ccc1OC
Isomeric SMILES COc1cc(CCNC[C@@H](c2ccc(cc2)O)O)ccc1OC
InChI InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChI Key VHSBBVZJABQOSG-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
International Nonproprietary Names
INN number INN
5460 denopamine
Synonyms
TA 064 | TA-064
Database Links
CAS Registry No. 71771-90-9 (source: Scifinder)
ChEMBL Ligand CHEMBL493682
DrugCentral Ligand 806
GtoPdb PubChem SID 135650167
PubChem CID 5311064
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Wikipedia Denopamine