13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C13H14N4O3 — CID 169100409

IUPAC13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCC1C=CCN2CN1n1cc(C(N)=O)c(=O)cc1C2=O
InChIInChI=1S/C13H14N4O3/c1-8-3-2-4-15-7-17(8)16-6-9(12(14)19)11(18)5-10(16)13(15)20/h2-3,5-6,8H,4,7H2,1H3,(H2,14,19)
InChIKeyCIHIGLAIFBAXBV-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.74
Rot. Bonds1

About 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 169100409) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
PubChem CID169100409
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCC1C=CCN2CN1n1cc(C(N)=O)c(=O)cc1C2=O
InChIInChI=1S/C13H14N4O3/c1-8-3-2-4-15-7-17(8)16-6-9(12(14)19)11(18)5-10(16)13(15)20/h2-3,5-6,8H,4,7H2,1H3,(H2,14,19)
InChIKeyCIHIGLAIFBAXBV-UHFFFAOYSA-N
XLogP-0.74
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The IUPAC name of 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 169100409) is 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is CC1C=CCN2CN1n1cc(C(N)=O)c(=O)cc1C2=O.
What is the InChIKey of 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The InChIKey is CIHIGLAIFBAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-3-2-4-15-7-17(8)16-6-9(12(14)19)11(18)5-10(16)13(15)20/h2-3,5-6,8H,4,7H2,1H3,(H2,14,19).
What are the key properties of 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 274.28 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 169100409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).