Structural Complex
Chemical ID: A1C5C
IUPAC Name: (3S)-3-[4-({6-(3-tert-butyl-2-oxoimidazolidin-1-yl)-1-[(2S)-oxan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl}amino)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](N2Cc3c(Nc4nc(N5CCNC5=O)cc5c4ncn5[C@@H]4CCCCO4)cccc3C2=O)C(=O)N1
InChI: InChI=1S/C27H28N8O5/c36-21-8-7-18(25(37)32-21)34-13-16-15(26(34)38)4-3-5-17(16)30-24-23-19(12-20(31-24)33-10-9-28-27(33)39)35(14-29-23)22-6-1-2-11-40-22/h3-5,12,14,18,22H,1-2,6-11,13H2,(H,28,39)(H,30,31)(H,32,36,37)/t18-,22-/m0/s1
InChI Key: JWYCYWVDJCIJPS-AVRDEDQJSA-N
Physiochemical Descriptor:
Formula: C31 H36 N8 O5
Molecular weight: 600.668
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 44
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S)-3-[4-({6-(3-tert-butyl-2-oxoimidazolidin-1-yl)-1-[(2S)-oxan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl}amino)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
OpenEye OEToolkits 3.1.0.0 (3~{S})-3-[7-[[6-(3-~{tert}-butyl-2-oxidanylidene-imidazolidin-1-yl)-1-[(2~{S})-oxan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)(C)N1CCN(C1=O)c1cc2n(cnc2c(Nc2cccc3C(=O)N(Cc32)C2CCC(=O)NC2=O)n1)C1CCCCO1
InChI InChI 1.06 InChI=1S/C31H36N8O5/c1-31(2,3)39-13-12-36(30(39)43)23-15-22-26(32-17-38(22)25-9-4-5-14-44-25)27(34-23)33-20-8-6-7-18-19(20)16-37(29(18)42)21-10-11-24(40)35-28(21)41/h6-8,15,17,21,25H,4-5,9-14,16H2,1-3H3,(H,33,34)(H,35,40,41)/t21-,25-/m0/s1
InChIKey InChI 1.06 BNMWKSWJRCFHRP-OFVILXPXSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)N1CCN(C1=O)c2cc3n(cnc3c(Nc4cccc5C(=O)N(Cc45)[C@H]6CCC(=O)NC6=O)n2)[C@@H]7CCCCO7
SMILES CACTVS 3.385 CC(C)(C)N1CCN(C1=O)c2cc3n(cnc3c(Nc4cccc5C(=O)N(Cc45)[CH]6CCC(=O)NC6=O)n2)[CH]7CCCCO7
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(C)N1CCN(C1=O)c2cc3c(c(n2)Nc4cccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O)ncn3[C@@H]7CCCCO7
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(C)N1CCN(C1=O)c2cc3c(c(n2)Nc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O)ncn3C7CCCCO7
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