[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

C35H27Br3N2O5 — CID 4229941

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4229941) has the molecular formula C35H27Br3N2O5 and a molecular weight of 795.32 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4229941
• Molecular Formula: C35H27Br3N2O5
• Molecular Weight: 795.32 g/mol
• Exact Mass: 791.95
• IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3ccc(Br)cc23)cc1C
• InChI: InChI=1S/C35H27Br3N2O5/c1-16-3-4-19(11-17(16)2)28(41)15-45-35(44)23-14-27(39-26-10-7-20(36)12-22(23)26)18-5-8-21(9-6-18)40-33(42)29-24-13-25(30(29)34(40)43)32(38)31(24)37/h3-12,14,24-25,29-32H,13,15H2,1-2H3
• InChIKey: TZFLRARWRUPWPW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (CID 4229941) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3ccc(Br)cc23)cc1C.

What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is TZFLRARWRUPWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Br3N2O5/c1-16-3-4-19(11-17(16)2)28(41)15-45-35(44)23-14-27(39-26-10-7-20(36)12-22(23)26)18-5-8-21(9-6-18)40-33(42)29-24-13-25(30(29)34(40)43)32(38)31(24)37/h3-12,14,24-25,29-32H,13,15H2,1-2H3.

What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 795.32 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4229941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).