4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C32H23N3O6 — CID 59551643

About 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 59551643) has the molecular formula C32H23N3O6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 59551643
• Molecular Formula: C32H23N3O6
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
• InChI: InChI=1S/C32H23N3O6/c36-27-21-3-1-2-4-22(21)28(37)33(27)18-11-19(34-29(38)23-14-5-6-15(9-14)24(23)30(34)39)13-20(12-18)35-31(40)25-16-7-8-17(10-16)26(25)32(35)41/h1-8,11-17,23-26H,9-10H2
• InChIKey: ICXTVYJQHZNHPV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 112.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 59551643) is 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1c2ccccc2C(=O)N1c1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.

What is the InChIKey of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is ICXTVYJQHZNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3O6/c36-27-21-3-1-2-4-22(21)28(37)33(27)18-11-19(34-29(38)23-14-5-6-15(9-14)24(23)30(34)39)13-20(12-18)35-31(40)25-16-7-8-17(10-16)26(25)32(35)41/h1-8,11-17,23-26H,9-10H2.

What are the key properties of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 545.55 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 59551643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).