cis-10 [PMID: 15771457]   Click here for help

GtoPdb Ligand ID: 6474

Compound class: Synthetic organic
Comment: This ligand is represented in PubChem without chiral centres by CID 10245890.
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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 5
Topological polar surface area 48.42
Molecular weight 327.18
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1CCC(CC1)C(=O)c1ccc2c(c1)cc(c(n2)OC)CC
Isomeric SMILES CO[C@@H]1CC[C@@H](CC1)C(=O)c1ccc2c(c1)cc(c(n2)OC)CC
InChI InChI=1S/C20H25NO3/c1-4-13-11-16-12-15(7-10-18(16)21-20(13)24-3)19(22)14-5-8-17(23-2)9-6-14/h7,10-12,14,17H,4-6,8-9H2,1-3H3/t14-,17+
InChI Key IOCYQQQCJYMWDT-KDYLLFBJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-ethyl-2-methoxy-6-{[(1s,4s)-4-methoxycyclohexyl]carbonyl}quinoline
Database Links Click here for help
GtoPdb PubChem SID 178103088
PubChem CID 10245890
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