Structural Complex
Chemical ID: A1IYC
IUPAC Name: N-(3-((S)-6-chloro-2-methyl-4-phenylquinazolin-3(4H)-yl)propyl)-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)NCCCN1C=Nc2ccccc2[C@@H]1c1ccccc1
InChI: InChI=1S/C36H38N6O7/c43-30-15-14-29(34(45)40-30)42-35(46)26-11-6-13-28(32(26)36(42)47)37-17-19-48-20-21-49-22-31(44)38-16-7-18-41-23-39-27-12-5-4-10-25(27)33(41)24-8-2-1-3-9-24/h1-6,8-13,23,29,33,37H,7,14-22H2,(H,38,44)(H,40,43,45)/t29-,33+/m1/s1
InChI Key: NMXTXLVQEPDBRJ-CPBHLAHYSA-N
Physiochemical Descriptor:
Formula: C37 H39 Cl N6 O7
Molecular weight: 715.195
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 16
Heavy Atoms: 51
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}-[3-[(4~{S})-6-chloranyl-2-methyl-4-phenyl-4~{H}-quinazolin-3-yl]propyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H39ClN6O7/c1-23-41-28-12-11-25(38)21-27(28)34(24-7-3-2-4-8-24)43(23)17-6-15-40-32(46)22-51-20-19-50-18-16-39-29-10-5-9-26-33(29)37(49)44(36(26)48)30-13-14-31(45)42-35(30)47/h2-5,7-12,21,30,34,39H,6,13-20,22H2,1H3,(H,40,46)(H,42,45,47)/t30-,34+/m1/s1
InChIKey InChI 1.06 FKQWGGBCIGOWEE-HKFHRXRESA-N
SMILES_CANONICAL CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[C@@H](N1CCCNC(=O)COCCOCCNc3cccc4C(=O)N([C@@H]5CCC(=O)NC5=O)C(=O)c34)c6ccccc6
SMILES CACTVS 3.385 CC1=Nc2ccc(Cl)cc2[CH](N1CCCNC(=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](N1CCCNC(=O)COCCOCCNc3cccc4c3C(=O)N(C4=O)[C@@H]5CCC(=O)NC5=O)c6ccccc6)Cl
SMILES OpenEye OEToolkits 2.0.7 CC1=Nc2ccc(cc2C(N1CCCNC(=O)COCCOCCNc3cccc4c3C(=O)N(C4=O)C5CCC(=O)NC5=O)c6ccccc6)Cl
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