carmoterol   

GtoPdb Ligand ID: 7582

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 94.58
Molecular weight 368.17
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)CC(NCC(c1ccc(c2c1ccc(=O)[nH]2)O)O)C
Isomeric SMILES COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)C
InChI InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
InChI Key IHOXNOQMRZISPV-YJYMSZOUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one
International Nonproprietary Names
INN number INN
8404 carmoterol
Database Links
CAS Registry No. 147568-66-9 (source: Scifinder)
ChEMBL Ligand CHEMBL1094785
GtoPdb PubChem SID 223365917
PubChem CID 63952
RCSB PDB Ligand WHJ
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