8U5

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

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

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count3
Bond Count92
Aromatic Bond Count17
2D diagram of 8U5
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Chemical Component Summary

NameE)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide
FormulaC35 H46 Cl N3 O3
Molecular Weight592.211
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
SMILESOpenEye OEToolkits2.0.6CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C1)C2
Canonical SMILESCACTVS3.385 COc1cc(CNC(=O)CCCCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O
Canonical SMILESOpenEye OEToolkits2.0.6 CC1C[C@@H]2CC(C1)Cc3c2c(c4ccc(cc4n3)Cl)NCCCCCCCCCC(=O)NCc5ccc(c(c5)OC)O
InChIInChI1.03 InChI=1S/C35H46ClN3O3/c1-23-16-25-18-26(17-23)34-30(19-25)39-29-21-27(36)12-13-28(29)35(34)37-15-9-7-5-3-4-6-8-10-33(41)38-22-24-11-14-31(40)32(20-24)42-2/h11-14,20-21,23,25-26,40H,3-10,15-19,22H2,1-2H3,(H,37,39)(H,38,41)/t23-,25-,26+/m0/s1
InChIKeyInChI1.03 QVNUYAPHLZOXQT-AYRHNUGRSA-N