cilobradine   Click here for help

GtoPdb Ligand ID: 2355

Synonyms: DK-AH269
Compound class: Synthetic organic
Comment: There is some ambiguity in the literature and in other databases as to the exact stereochemistry of Cilobradine. This compound is also represented in the alternative isomer by CID 132989 and CHEMBL2105984.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 60.47
Molecular weight 482.28
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1OC)CCN1CCCC(C1)CN1CCc2c(CC1=O)cc(c(c2)OC)OC
Isomeric SMILES COc1ccc(cc1OC)CCN1CCC[C@@H](C1)CN1CCc2c(CC1=O)cc(c(c2)OC)OC
InChI InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3/t21-/m0/s1
InChI Key OBUFMJDDZTXJPY-NRFANRHFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
International Nonproprietary Names Click here for help
INN number INN
6641 cilobradine
Synonyms Click here for help
DK-AH269
Database Links Click here for help
CAS Registry No. 147541-45-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1436376
GtoPdb PubChem SID 135650098
PubChem CID 9869877
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