I6U

(11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide

Created: 2022-02-15
Last modified:  2023-02-22

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of I6U
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Chemical Component Summary

Name(11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide
Systematic Name (OpenEye OEToolkits)(11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide
FormulaC19 H20 N4 O4 S
Molecular Weight400.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(NC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)Nc4ccc(cc4)S(=O)(=O)N
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1ccc(NC(=O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)Nc4ccc(cc4)S(=O)(=O)N
InChIInChI1.06 InChI=1S/C19H20N4O4S/c20-28(26,27)15-7-5-14(6-8-15)21-19(25)22-11-17-16-4-2-1-3-13(16)9-10-23(17)18(24)12-22/h1-8,17H,9-12H2,(H,21,25)(H2,20,26,27)/t17-/m0/s1
InChIKeyInChI1.06 FKLQDIPEZBBTGO-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 166625054