methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate

C18H9N3O6 — CID 11696235

IUPACmethyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c4c(=O)[nH]c(=O)c4c4c(=O)[nH]c(=O)c4c3c2c1
InChIInChI=1S/C18H9N3O6/c1-27-18(26)5-2-3-7-6(4-5)8-9-10(15(23)20-14(9)22)11-12(13(8)19-7)17(25)21-16(11)24/h2-4,19H,1H3,(H,20,22,23)(H,21,24,25)
InChIKeyUGDRDTXXGWACCU-UHFFFAOYSA-N
MW363.29 g/mol
LogP0.39
Rot. Bonds1

About methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate

methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate (PubChem CID 11696235) has the molecular formula C18H9N3O6 and a molecular weight of 363.29 g/mol. Its IUPAC name is methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
PubChem CID11696235
Molecular FormulaC18H9N3O6
Molecular Weight363.29 g/mol
Exact Mass363.05
IUPAC Namemethyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c4c(=O)[nH]c(=O)c4c4c(=O)[nH]c(=O)c4c3c2c1
InChIInChI=1S/C18H9N3O6/c1-27-18(26)5-2-3-7-6(4-5)8-9-10(15(23)20-14(9)22)11-12(13(8)19-7)17(25)21-16(11)24/h2-4,19H,1H3,(H,20,22,23)(H,21,24,25)
InChIKeyUGDRDTXXGWACCU-UHFFFAOYSA-N
XLogP0.39
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate with MolForge

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Related Compounds

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4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13,15,17-hexaene-3,5,8,10-tetrone
CID 10086414
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
methyl 5-oxo-6H-pyrazino[2,3-c]quinoline-8-carboxylate
CID 50942143
methyl 4-oxo-1H-cinnoline-6-carboxylate
CID 67119550
methyl 3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate
CID 51039827
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
CID 152674651

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate?
The IUPAC name of methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate (CID 11696235) is methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate.
What is the SMILES notation for methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate?
The canonical SMILES for methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate is COC(=O)c1ccc2[nH]c3c4c(=O)[nH]c(=O)c4c4c(=O)[nH]c(=O)c4c3c2c1.
What is the InChIKey of methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate?
The InChIKey is UGDRDTXXGWACCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O6/c1-27-18(26)5-2-3-7-6(4-5)8-9-10(15(23)20-14(9)22)11-12(13(8)19-7)17(25)21-16(11)24/h2-4,19H,1H3,(H,20,22,23)(H,21,24,25).
What are the key properties of methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate?
methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate has a molecular weight of 363.29 g/mol, XLogP of 0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate is sourced from PubChem (CID 11696235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).