5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide

C13H14N4O3 — CID 172817559

IUPAC5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide
SMILESNC(=O)c1cn2c(cc1=O)C(=O)N1CC=CCCN2C1
InChIInChI=1S/C13H14N4O3/c14-12(19)9-7-17-10(6-11(9)18)13(20)15-4-2-1-3-5-16(17)8-15/h1-2,6-7H,3-5,8H2,(H2,14,19)
InChIKeySZZDYKCYXHORDJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.74
Rot. Bonds1

About 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide

5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide (PubChem CID 172817559) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide
PubChem CID172817559
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide
SMILESNC(=O)c1cn2c(cc1=O)C(=O)N1CC=CCCN2C1
InChIInChI=1S/C13H14N4O3/c14-12(19)9-7-17-10(6-11(9)18)13(20)15-4-2-1-3-5-16(17)8-15/h1-2,6-7H,3-5,8H2,(H2,14,19)
InChIKeySZZDYKCYXHORDJ-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 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide?
The IUPAC name of 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide (CID 172817559) is 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide is NC(=O)c1cn2c(cc1=O)C(=O)N1CC=CCCN2C1.
What is the InChIKey of 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide?
The InChIKey is SZZDYKCYXHORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-12(19)9-7-17-10(6-11(9)18)13(20)15-4-2-1-3-5-16(17)8-15/h1-2,6-7H,3-5,8H2,(H2,14,19).
What are the key properties of 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide?
5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-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 5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 172817559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).