JYV

(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile

Created: 2018-10-23
Last modified:  2019-01-16

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count1
Bond Count87
Aromatic Bond Count21
2D diagram of JYV
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Chemical Component Summary

Name(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methyl-amino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]-2-oxidanylidene-ethanoyl]piperidin-4-yl]-2-phenyl-ethanenitrile
FormulaC33 H39 N7 O3 S
Molecular Weight613.773
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
SMILESCACTVS3.385COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5ccccc5)c13
SMILESOpenEye OEToolkits2.0.6CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)c(cn2)OC
Canonical SMILESCACTVS3.385 COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c(cn2)OC
InChIInChI1.03 InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
InChIKeyInChI1.03 SZUBSUMMJMHMJF-DEOSSOPVSA-N

Related Resource References

Resource NameReference
PubChem 137349624