SNC80   Click here for help

GtoPdb Ligand ID: 1611

Synonyms: NSC707484
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 36.02
Molecular weight 449.3
XLogP 4.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN1CC(C)N(CC1C)C(c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
Isomeric SMILES C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
InChI Key KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
Synonyms Click here for help
NSC707484
Database Links Click here for help
BindingDB Ligand 50039029
CAS Registry No. 156727-74-1 (source: Scifinder)
ChEMBL Ligand CHEMBL13470
GtoPdb PubChem SID 135651062
PubChem CID 123924
Search Google for chemical match using the InChIKey KQWVAUSXZDRQPZ-UMTXDNHDSA-N
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Search UniChem for chemical match using the InChIKey KQWVAUSXZDRQPZ-UMTXDNHDSA-N
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Wikipedia SNC-80

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Tocris
SNC 80
Cat. No. 0764