8UE

4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide

Created: 2017-03-09
Last modified:  2021-10-06

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count2
Bond Count80
Aromatic Bond Count23
2D diagram of 8UE
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Chemical Component Summary

Name 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide
FormulaC34 H34 Cl N3 O3
Molecular Weight568.105
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[CH]6C[CH](C=C(C)C6)c35)cc2)ccc1O
SMILESOpenEye OEToolkits2.0.6CC1=CC2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O
Canonical SMILESCACTVS3.385 COc1cc(CNC(=O)Cc2ccc(CNc3c4ccc(Cl)cc4nc5C[C@@H]6C[C@@H](C=C(C)C6)c35)cc2)ccc1O
Canonical SMILESOpenEye OEToolkits2.0.6 CC1=C[C@@H]2C[C@H](C1)Cc3c2c(c4ccc(cc4n3)Cl)NCc5ccc(cc5)CC(=O)NCc6ccc(c(c6)OC)O
InChIInChI1.03 InChI=1S/C34H34ClN3O3/c1-20-11-24-13-25(12-20)33-29(14-24)38-28-17-26(35)8-9-27(28)34(33)37-18-22-5-3-21(4-6-22)16-32(40)36-19-23-7-10-30(39)31(15-23)41-2/h3-10,12,15,17,24-25,39H,11,13-14,16,18-19H2,1-2H3,(H,36,40)(H,37,38)/t24-,25+/m0/s1
InChIKeyInChI1.03 BWBXSBFNPJZWIY-LOSJGSFVSA-N

Related Resource References

Resource NameReference
PubChem 156612852