LQY

N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide

Created: 2016-04-08
Last modified:  2017-11-29

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count2
Bond Count79
Aromatic Bond Count12
2D diagram of LQY
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Chemical Component Summary

NameN-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide
Systematic Name (OpenEye OEToolkits)4-[5-[(4aR,8aS)-3-cycloheptyl-4-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-N-(2-azanyl-2-oxidanylidene-ethyl)benzamide
FormulaC31 H36 N4 O4
Molecular Weight528.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COc1ccc(cc1c2ccc(cc2)C(NCC(N)=O)=O)C4=NN(C3CCCCCC3)C(=O)C5CC=CCC45
SMILESCACTVS3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
Canonical SMILESCACTVS3.385 COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
InChIInChI1.03 InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1
InChIKeyInChI1.03 VZKJWTFPORBEEH-LOSJGSFVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4210475
PubChem 137349704
ChEMBL CHEMBL4210475