K3N

3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide

Created: 2019-04-16
Last modified:  2019-07-24

Find related ligands:

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count2
Bond Count77
Aromatic Bond Count6
2D diagram of K3N

Chemical Component Summary

Name3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide
Systematic Name (OpenEye OEToolkits)3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide
FormulaC29 H39 N3 O3
Molecular Weight477.638
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24
SMILESOpenEye OEToolkits2.0.7CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4
Canonical SMILESCACTVS3.385 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4
InChIInChI1.03 InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
InChIKeyInChI1.03 QLHBWGPAEHWNOH-LOSJGSFVSA-N

Related Resource References

Resource NameReference
PubChem 138857411