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

C32H28N2O4 — CID 3108981

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

4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3108981) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 3108981
• Molecular Formula: C32H28N2O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c(C)c2)ccc1N1C(=O)C2C3C=CC(C3)C2C1=O
• InChI: InChI=1S/C32H28N2O4/c1-15-11-17(7-9-23(15)33-29(35)25-19-3-4-20(13-19)26(25)30(33)36)18-8-10-24(16(2)12-18)34-31(37)27-21-5-6-22(14-21)28(27)32(34)38/h3-12,19-22,25-28H,13-14H2,1-2H3
• InChIKey: QGJQPPXXVHWOTP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3108981) is 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c(C)c2)ccc1N1C(=O)C2C3C=CC(C3)C2C1=O.

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

The InChIKey is QGJQPPXXVHWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-15-11-17(7-9-23(15)33-29(35)25-19-3-4-20(13-19)26(25)30(33)36)18-8-10-24(16(2)12-18)34-31(37)27-21-5-6-22(14-21)28(27)32(34)38/h3-12,19-22,25-28H,13-14H2,1-2H3.

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

4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 504.59 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3108981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).