I7R

(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

Created: 2022-01-21
Last modified:  2022-08-17

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count66
Aromatic Bond Count6
2D diagram of I7R
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Chemical Component Summary

Name(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Systematic Name (OpenEye OEToolkits)2-[4-[[(5~{S})-3-[4-[~{C}-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]ethanoic acid
FormulaC22 H32 N6 O3
Molecular Weight428.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
SMILESCACTVS3.385CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O
Canonical SMILESCACTVS3.385 CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N4CCN(CC4)C
InChIInChI1.03 InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
InChIKeyInChI1.03 LKQJVTBJCLEORX-CWJYSFMFSA-N