dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

C39H28N8O8S2 — CID 174005371

IUPACdibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1nc2c(s1)-c1sc(N=C3C(C)=C(C#N)C(=O)N(C)C3O)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H28N8O8S2/c1-19-23(15-40)31(48)46(3)33(50)25(19)42-37-44-29-27(56-37)28-30(45-38(57-28)43-26-20(2)24(16-41)32(49)47(4)34(26)51)39(29,35(52)54-17-21-11-7-5-8-12-21)36(53)55-18-22-13-9-6-10-14-22/h5-14,33,50H,17-18H2,1-4H3
InChIKeyUQURHOLASHRXDB-UHFFFAOYSA-N
MW800.84 g/mol
LogP3.97
Rot. Bonds8

About dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (PubChem CID 174005371) has the molecular formula C39H28N8O8S2 and a molecular weight of 800.84 g/mol. Its IUPAC name is dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
PubChem CID174005371
Molecular FormulaC39H28N8O8S2
Molecular Weight800.84 g/mol
Exact Mass800.15
IUPAC Namedibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1nc2c(s1)-c1sc(N=C3C(C)=C(C#N)C(=O)N(C)C3O)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H28N8O8S2/c1-19-23(15-40)31(48)46(3)33(50)25(19)42-37-44-29-27(56-37)28-30(45-38(57-28)43-26-20(2)24(16-41)32(49)47(4)34(26)51)39(29,35(52)54-17-21-11-7-5-8-12-21)36(53)55-18-22-13-9-6-10-14-22/h5-14,33,50H,17-18H2,1-4H3
InChIKeyUQURHOLASHRXDB-UHFFFAOYSA-N
XLogP3.97
TPSA228.60 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate with MolForge

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Related Compounds

dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005315
tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate
CID 174005148
tetrabenzyl 6,15-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,9,18,18-tetracarboxylate
CID 174005291
dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005205
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005106
tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
CID 174005451
tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 174005286
dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate
CID 174005217
tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167051177
dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 167050861
benzyl (5E)-3-cyano-5-[[14-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]spiro[3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,1'-cyclohexane]-6-yl]methylidene]-4-methyl-2,6-dioxopyridine-1-carboxylate
CID 167050633
benzyl 2-cyano-5-methylbenzoate
CID 172648962

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The IUPAC name of dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (CID 174005371) is dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The canonical SMILES for dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1nc2c(s1)-c1sc(N=C3C(C)=C(C#N)C(=O)N(C)C3O)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The InChIKey is UQURHOLASHRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N8O8S2/c1-19-23(15-40)31(48)46(3)33(50)25(19)42-37-44-29-27(56-37)28-30(45-38(57-28)43-26-20(2)24(16-41)32(49)47(4)34(26)51)39(29,35(52)54-17-21-11-7-5-8-12-21)36(53)55-18-22-13-9-6-10-14-22/h5-14,33,50H,17-18H2,1-4H3.
What are the key properties of dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate has a molecular weight of 800.84 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-2H-pyridin-3-ylidene)amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is sourced from PubChem (CID 174005371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).