ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate

C15H15N5O4 — CID 13142807

IUPACethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
SMILES[H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(=O)OCC)ccn12
InChIInChI=1S/C15H15N5O4/c1-4-24-14(22)8-5-6-20-9(7-8)17-12-10(11(20)16)13(21)19(3)15(23)18(12)2/h5-7,16H,4H2,1-3H3/b16-11-
InChIKeyXLVQOFDOGBANOA-WJDWOHSUSA-N
MW329.32 g/mol
LogP-0.46
Rot. Bonds2

About ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate

ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate (PubChem CID 13142807) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
PubChem CID13142807
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Nameethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
SMILES[H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(=O)OCC)ccn12
InChIInChI=1S/C15H15N5O4/c1-4-24-14(22)8-5-6-20-9(7-8)17-12-10(11(20)16)13(21)19(3)15(23)18(12)2/h5-7,16H,4H2,1-3H3/b16-11-
InChIKeyXLVQOFDOGBANOA-WJDWOHSUSA-N
XLogP-0.46
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate with MolForge

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Related Compounds

12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142805
12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142798
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 13142789
ethyl 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 123942366
ethyl 1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 47008966
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
CID 134090427
ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
CID 90404078
ethyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 121232268
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
CID 16614317
ethyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 651615
ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 1077520
ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2422325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate?
The IUPAC name of ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate (CID 13142807) is ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate?
The canonical SMILES for ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate is [H]/N=c1/c2c(=O)n(C)c(=O)n(C)c2nc2cc(C(=O)OCC)ccn12.
What is the InChIKey of ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate?
The InChIKey is XLVQOFDOGBANOA-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-4-24-14(22)8-5-6-20-9(7-8)17-12-10(11(20)16)13(21)19(3)15(23)18(12)2/h5-7,16H,4H2,1-3H3/b16-11-.
What are the key properties of ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate?
ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate has a molecular weight of 329.32 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate is sourced from PubChem (CID 13142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).