Structural Complex
Chemical ID: A1EQU
IUPAC Name: (~{S})-[(1~{S},2~{R},4~{S},5~{R})-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-3-[4-(2-phenylhydrazinyl)phenyl]quinolin-4-yl]methanol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(NNc2ccc(-c3cnc4ccccc4c3C[C@H]3CC4CCN3CC4)cc2)cc1
InChI: InChI=1S/C29H30N4/c1-2-6-23(7-3-1)31-32-24-12-10-22(11-13-24)28-20-30-29-9-5-4-8-26(29)27(28)19-25-18-21-14-16-33(25)17-15-21/h1-13,20-21,25,31-32H,14-19H2/t25-/m1/s1
InChI Key: QDTHCEMZOYOXCR-RUZDIDTESA-N
Physiochemical Descriptor:
Formula: C32 H34 N4 O2
Molecular weight: 506.638
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (~{S})-[(1~{S},2~{R},4~{S},5~{R})-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-3-[4-(2-phenylhydrazinyl)phenyl]quinolin-4-yl]methanol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H34N4O2/c1-3-21-20-36-16-15-23(21)17-30(36)32(37)31-27-18-26(38-2)13-14-29(27)33-19-28(31)22-9-11-25(12-10-22)35-34-24-7-5-4-6-8-24/h3-14,18-19,21,23,30,32,34-35,37H,1,15-17,20H2,2H3/t21-,23-,30+,32+/m0/s1
InChIKey InChI 1.06 LTJSDVHRLKFWET-XZQAOSSCSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2ncc(c3ccc(NNc4ccccc4)cc3)c([C@H](O)[C@H]5C[C@@H]6CC[N@]5C[C@@H]6C=C)c2c1
SMILES CACTVS 3.385 COc1ccc2ncc(c3ccc(NNc4ccccc4)cc3)c([CH](O)[CH]5C[CH]6CC[N]5C[CH]6C=C)c2c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c(cn2)c3ccc(cc3)NNc4ccccc4)[C@@H]([C@H]5C[C@@H]6CC[N@]5C[C@@H]6C=C)O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)c(c(cn2)c3ccc(cc3)NNc4ccccc4)C(C5CC6CCN5CC6C=C)O
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