ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate

C17H17N3O4 — CID 135060392

IUPACethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate
SMILESCCOC(=O)C1C=C2c3cccnc3NC2C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C17H17N3O4/c1-3-24-17(23)10-7-9-8-5-4-6-18-14(8)19-13(9)12-11(10)15(21)20(2)16(12)22/h4-7,10-13H,3H2,1-2H3,(H,18,19)
InChIKeyZOVOXFILQHMDMM-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.68
Rot. Bonds2

About ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate

ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate (PubChem CID 135060392) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate
PubChem CID135060392
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Nameethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate
SMILESCCOC(=O)C1C=C2c3cccnc3NC2C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C17H17N3O4/c1-3-24-17(23)10-7-9-8-5-4-6-18-14(8)19-13(9)12-11(10)15(21)20(2)16(12)22/h4-7,10-13H,3H2,1-2H3,(H,18,19)
InChIKeyZOVOXFILQHMDMM-UHFFFAOYSA-N
XLogP0.68
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate with MolForge

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Related Compounds

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CID 71519267
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CID 138973973
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
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CID 101201111
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
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CID 132538193
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
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CID 565054
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate?
The IUPAC name of ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate (CID 135060392) is ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate?
The canonical SMILES for ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate is CCOC(=O)C1C=C2c3cccnc3NC2C2C(=O)N(C)C(=O)C12.
What is the InChIKey of ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate?
The InChIKey is ZOVOXFILQHMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-24-17(23)10-7-9-8-5-4-6-18-14(8)19-13(9)12-11(10)15(21)20(2)16(12)22/h4-7,10-13H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate?
ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3,5-dioxo-4,14,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-8,10(15),11,13-tetraene-7-carboxylate is sourced from PubChem (CID 135060392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).