4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H19N3O4 — CID 2807287

IUPAC4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2
InChIKeyXUHBJVKFPCUALP-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.70
Rot. Bonds2

About 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2807287) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2807287
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2
InChIKeyXUHBJVKFPCUALP-UHFFFAOYSA-N
XLogP1.70
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2807287) is 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)n1.
What is the InChIKey of 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XUHBJVKFPCUALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-20-16-10-4-5-11(8-10)17(16)21(28)25(20)14-2-1-3-15(24-14)26-22(29)18-12-6-7-13(9-12)19(18)23(26)30/h1-7,10-13,16-19H,8-9H2.
What are the key properties of 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 401.42 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2807287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).