8UQ

8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide

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

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count3
Bond Count86
Aromatic Bond Count17
2D diagram of 8UQ

Chemical Component Summary

Name8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide
FormulaC33 H42 Cl N3 O3
Molecular Weight564.158
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[CH]5C[CH](C)C[CH](C5)c24)ccc1O
SMILESOpenEye OEToolkits2.0.6CC1CC2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)C(C1)C2
Canonical SMILESCACTVS3.385 COc1cc(CNC(=O)CCCCCCCNc2c3ccc(Cl)cc3nc4C[C@H]5C[C@H](C)C[C@H](C5)c24)ccc1O
Canonical SMILESOpenEye OEToolkits2.0.6 CC1C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)NCCCCCCCC(=O)NCc5ccc(c(c5)OC)O)[C@@H](C2)C1
InChIInChI1.03 InChI=1S/C33H42ClN3O3/c1-21-14-23-16-24(15-21)32-28(17-23)37-27-19-25(34)10-11-26(27)33(32)35-13-7-5-3-4-6-8-31(39)36-20-22-9-12-29(38)30(18-22)40-2/h9-12,18-19,21,23-24,38H,3-8,13-17,20H2,1-2H3,(H,35,37)(H,36,39)/t21-,23-,24+/m0/s1
InChIKeyInChI1.03 OMKWWMMJFOSSRE-OEMFJLHTSA-N