compound 10 [PMID: 22533316]   Click here for help

GtoPdb Ligand ID: 6717

Compound class: Synthetic organic
Comment: The structure of this compound was taken from the article which describes its discovery [1]. PubChem CID 11475734 shows the non-chiral molecule.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 70.08
Molecular weight 422.2
XLogP 3.62
No. Lipinski's rules broken 0
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Canonical SMILES OC1CCN(CC1)C(=O)C1CCC(CC1)CCN(C(=O)Oc1ccc(cc1)Cl)C
Isomeric SMILES OC1CCN(CC1)C(=O)[C@@H]1CC[C@H](CC1)CCN(C(=O)Oc1ccc(cc1)Cl)C
InChI InChI=1S/C22H31ClN2O4/c1-24(22(28)29-20-8-6-18(23)7-9-20)13-10-16-2-4-17(5-3-16)21(27)25-14-11-19(26)12-15-25/h6-9,16-17,19,26H,2-5,10-15H2,1H3/t16-,17-
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Molecular structure representations generated using Open Babel