A1IKL

(R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione

Created:2024-08-12
Last modified:  2025-08-20

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count70
Aromatic Bond Count12
2D diagram of A1IKL
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Chemical Component Summary

Name(R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione
FormulaC27 H32 N4 O3
Molecular Weight460.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OCCNC3=O)cc45)c2N1
SMILESOpenEye OEToolkits2.0.7CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCCNC3=O
Canonical SMILESCACTVS3.385 C[C@@H]1CC(=O)Nc2cc3cc(/C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCCN4CCCc5c4cc(cc5)OCCNC3=O
InChIInChI1.06 InChI=1S/C27H32N4O3/c1-18-14-25(32)30-23-16-21-15-20(26(23)29-18)6-3-2-4-11-31-12-5-7-19-8-9-22(17-24(19)31)34-13-10-28-27(21)33/h3,6,8-9,15-18,29H,2,4-5,7,10-14H2,1H3,(H,28,33)(H,30,32)/b6-3+/t18-/m1/s1
InChIKeyInChI1.06 PCIIZMBREXLKGH-HNSSHINMSA-N