4SS

(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one

Created:2015-05-21
Last modified:  2015-07-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count23
2D diagram of 4SS
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Chemical Component Summary

Name(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
Systematic Name (OpenEye OEToolkits)(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-1,2,3,4-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
FormulaC28 H28 Cl N5 O4
Molecular Weight534.006
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
SMILESCACTVS3.385CCOc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
SMILESOpenEye OEToolkits1.9.2CCOc1cc2c(cc1OCC)C(N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl
Canonical SMILESCACTVS3.385 CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
Canonical SMILESOpenEye OEToolkits1.9.2 CCOc1cc2c(cc1OCC)[C@@H](N(C(=O)C2)c3ccc(cc3OCc4[nH]nnn4)C)c5ccc(cc5)Cl
InChIInChI1.03 InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
InChIKeyInChI1.03 FOCZOWVAISYOAB-NDEPHWFRSA-N

Related Resource References

Resource NameReference
PubChem 91820721