Structural Complex
Chemical ID: RUX
IUPAC Name: [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl-kappaC){(1,2,3,4,5-eta)-1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopentadienyl}ruthenium
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Oc1ccccc1)[c-]12->[Ru]3456(<-[c-]7cc8ncncc8cc7-c7cccc[n]->37)<-[cH]([cH]->4[cH]->51)[cH]->62
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C29 H24 N4 O5 Ru
Molecular weight: 609.595
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl-kappaC){(1,2,3,4,5-eta)-1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopentadienyl}ruthenium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COc1cccc(OC)c1OC(=O)C12[CH]3=[CH]4[CH]5=[CH]1[Ru]34512([C-]#[O+])n2ccccc2c2cc3c(N)nc(C)nc3cc21
InChI InChI 1.06 InChI=1S/C14H11N4.C14H13O4.CO.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12;1-16-11-8-5-9-12(17-2)13(11)18-14(15)10-6-3-4-7-10;1-2;/h2-4,6-8H,1H3,(H2,15,17,18);3-9H,1-2H3;;
InChIKey InChI 1.06 AOUPQUZYXKBCEC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cccc(OC)c1OC(=O)C2([Ru]c3cc4nc(C)nc(N)c4cc3c5ccccn5)C=CC=C2.[C-]#[O+]
SMILES CACTVS 3.385 COc1cccc(OC)c1OC(=O)C2([Ru]c3cc4nc(C)nc(N)c4cc3c5ccccn5)C=CC=C2.[C-]#[O+]
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]35678([CH]9=[CH]5C6([CH]7=[CH]89)C(=O)Oc1c(cccc1OC)OC)[C-]#[O+]
SMILES OpenEye OEToolkits 3.1.0.0 Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]35678([CH]9=[CH]5C6([CH]7=[CH]89)C(=O)Oc1c(cccc1OC)OC)[C-]#[O+]
Feedback Form
Name
Email
Institute
Feedback