BW4

methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

Created: 2017-08-28
Last modified:  2018-02-07

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count1
Bond Count82
Aromatic Bond Count17
2D diagram of BW4
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Chemical Component Summary

Namemethyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
Systematic Name (OpenEye OEToolkits)methyl 2-[2-[2-chloranyl-5-[(2~{R})-3-(methylamino)-2-oxidanyl-propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
FormulaC29 H37 Cl N6 O5
Molecular Weight585.094
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl
SMILESCACTVS3.385CNC[CH](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
SMILESOpenEye OEToolkits2.0.6Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OCC(CNC)O)c5c(noc5C)C
Canonical SMILESCACTVS3.385 CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@H](CNC)O)c5c(noc5C)C
InChIInChI1.03 InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1
InChIKeyInChI1.03 OWCOTUVKROVONT-HXUWFJFHSA-N

Related Resource References

Resource NameReference
PubChem 90425581