Structural Complex
Chemical ID: A1IYD
IUPAC Name: N-(2-(2-(2-((S)-6-chloro-2-methyl-4-phenylquinazolin-3(4H)-yl)ethoxy)ethoxy)ethyl)-2-(2-(2-((2-((3~{R})-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)NCCOCCOCCN1C=Nc2ccccc2[C@@H]1c1ccccc1
InChI: InChI=1S/C39H44N6O9/c46-33-14-13-32(37(48)43-33)45-38(49)29-10-6-12-31(35(29)39(45)50)40-15-18-51-23-24-54-25-34(47)41-16-19-52-21-22-53-20-17-44-26-42-30-11-5-4-9-28(30)36(44)27-7-2-1-3-8-27/h1-12,26,32,36,40H,13-25H2,(H,41,47)(H,43,46,48)/t32-,36+/m1/s1
InChI Key: ZWPOGQWSJLIIDC-KUFVUHJUSA-N
Physiochemical Descriptor:
Formula: C40 H45 Cl N6 O9
Molecular weight: 789.273
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 3
Rotatable Bonds: 21
Heavy Atoms: 56
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[2-[2-[[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]ethoxy]ethoxy]-~{N}-[2-[2-[2-[(4~{S})-6-chloranyl-2-methyl-4-phenyl-4~{H}-quinazolin-3-yl]ethoxy]ethoxy]ethyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C40H45ClN6O9/c1-26-44-31-11-10-28(41)24-30(31)37(27-6-3-2-4-7-27)46(26)16-19-55-21-20-54-18-15-43-35(49)25-56-23-22-53-17-14-42-32-9-5-8-29-36(32)40(52)47(39(29)51)33-12-13-34(48)45-38(33)50/h2-11,24,33,37,42H,12-23,25H2,1H3,(H,43,49)(H,45,48,50)/t33-,37+/m1/s1
InChIKey InChI 1.06 PZEXGMIVUOOMBF-GOJCVTOHSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[C@@H](N1CCOCCOCCNC(=O)COCCOCCNc3cccc4C(=O)N([C@@H]5CCC(=O)NC5=O)C(=O)c34)c6ccccc6
SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[CH](N1CCOCCOCCNC(=O)COCCOCCNc3cccc4C(=O)N([CH]5CCC(=O)NC5=O)C(=O)c34)c6ccccc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=Nc2ccc(cc2[C@@H](N1CCOCCOCCNC(=O)COCCOCCNc3cccc4c3C(=O)N(C4=O)[C@@H]5CCC(=O)NC5=O)c6ccccc6)Cl
SMILES OpenEye OEToolkits 2.0.7 CC1=Nc2ccc(cc2C(N1CCOCCOCCNC(=O)COCCOCCNc3cccc4c3C(=O)N(C4=O)C5CCC(=O)NC5=O)c6ccccc6)Cl
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