W54011   Click here for help

GtoPdb Ligand ID: 581

Synonyms: W 54011 | W-54011
Compound class: Synthetic organic
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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 8
Topological polar surface area 32.78
Molecular weight 456.28
XLogP 6.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)C(CCC2)C(=O)N(c1ccc(cc1)C(C)C)Cc1ccc(cc1)N(C)C
Isomeric SMILES COc1ccc2c(c1)C(CCC2)C(=O)N(c1ccc(cc1)C(C)C)Cc1ccc(cc1)N(C)C
InChI InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
InChI Key DVYASSBBADJRAS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(4-dimethylaminophenyl)methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
Synonyms Click here for help
W 54011 | W-54011
Database Links Click here for help
CAS Registry No. 405098-33-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1628668
GtoPdb PubChem SID 178100221
PubChem CID 5311122
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