Structural Complex
Chemical ID: NOF
IUPAC Name: ~{tert}-butyl 7'-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc2[NH-]->[Ir]3456(<-[c-]7[cH]->3[cH]->4[cH]->5[cH]->67)<-[n]3cccc1c23
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C34 H45 Cl Ir N5 O4 S
Molecular weight: 847.487
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{tert}-butyl 7'-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate
ACDLabs 14.52 [N-(tert-butoxycarbonyl)-5-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}quinolin-8-aminido-kappa~2~N~1~,N~8~]chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(1+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)Nc3ccc4c5[n+](cccc53)[Ir]3567(Cl)(N4C(=O)OC(C)(C)C)C4(C)=C3(C)C5(C)=C6(C)C47C)SCC2N1
InChI InChI 1.06 InChI=1S/C24H31N5O4S.C10H15.ClH.Ir/c1-24(2,3)33-23(32)28-16-11-10-15(14-7-6-12-25-20(14)16)26-19(30)9-5-4-8-18-21-17(13-34-18)27-22(31)29-21;1-6-7(2)9(4)10(5)8(6)3;;/h6-7,10-12,17-18,21H,4-5,8-9,13H2,1-3H3,(H4,25,26,27,28,29,30,31,32);1-5H3;1H;/q;;;+3/p-2/t17-,18-,21-;;;/m0.../s1
InChIKey InChI 1.06 NIFXELQADIYDEE-HVXVAELJSA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(C)C(C)(C(=C1C)C)[Ir]2(Cl)N(C(=O)OC(C)(C)C)c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccc[n+]2c36
SMILES CACTVS 3.385 CC1=C(C)C(C)(C(=C1C)C)[Ir]2(Cl)N(C(=O)OC(C)(C)C)c3ccc(NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc[n+]2c36
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C
SMILES OpenEye OEToolkits 3.1.0.0 CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCCC9C1C(CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C
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