Structural Complex
Chemical ID: A1J3A
IUPAC Name: 3^{3}-methoxy-1^{7}-(2-(2-(4-methylpiperazin-1-yl)ethoxy)ethoxy)-4,7,10-trioxa-2-aza-1(4,6)-quinolina-3(1,2)-benzenacyclodecaphane-1^{3}-carbonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)Nc1ccnc3cc(OCCOCCN4CCNCC4)c(cc13)OCCOCCO2
InChI: InChI=1S/C27H34N4O5/c1-2-4-25-23(3-1)30-22-5-6-29-24-20-27(26(19-21(22)24)35-18-15-33-14-16-34-25)36-17-13-32-12-11-31-9-7-28-8-10-31/h1-6,19-20,28,30H,7-18H2
InChI Key: WGJXWYRGJHSHPY-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H37 N5 O6
Molecular weight: 563.645
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 41
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H37N5O6/c1-34-6-8-35(9-7-34)10-11-37-12-15-40-28-19-25-23-18-27(28)39-16-13-38-14-17-41-30-24(4-3-5-26(30)36-2)33-29(23)22(20-31)21-32-25/h3-5,18-19,21,33H,6-17H2,1-2H3
InChIKey InChI 1.06 MAXXKBSFULMYHL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cccc2Nc3c(cnc4cc(OCCOCCN5CCN(C)CC5)c(OCCOCCOc12)cc34)C#N
SMILES CACTVS 3.385 COc1cccc2Nc3c(cnc4cc(OCCOCCN5CCN(C)CC5)c(OCCOCCOc12)cc34)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CCN(CC1)CCOCCOc2cc3c4cc2OCCOCCOc5c(cccc5OC)Nc4c(cn3)C#N
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)CCOCCOc2cc3c4cc2OCCOCCOc5c(cccc5OC)Nc4c(cn3)C#N
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