[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

C36H28Br3ClN2O5 — CID 3648256

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 3648256) has the molecular formula C36H28Br3ClN2O5 and a molecular weight of 843.79 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 3648256
• Molecular Formula: C36H28Br3ClN2O5
• Molecular Weight: 843.79 g/mol
• Exact Mass: 839.92
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H28Br3ClN2O5/c1-3-17-11-20(37)13-23-24(36(46)47-16(2)33(43)19-5-4-6-21(40)12-19)15-27(41-32(17)23)18-7-9-22(10-8-18)42-34(44)28-25-14-26(29(28)35(42)45)31(39)30(25)38/h4-13,15-16,25-26,28-31H,3,14H2,1-2H3
• InChIKey: YRYXRLGJQWNWIZ-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.79
LogP ≤ 5	8.59
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 [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 3648256) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3cccc(Cl)c3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The InChIKey is YRYXRLGJQWNWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Br3ClN2O5/c1-3-17-11-20(37)13-23-24(36(46)47-16(2)33(43)19-5-4-6-21(40)12-19)15-27(41-32(17)23)18-7-9-22(10-8-18)42-34(44)28-25-14-26(29(28)35(42)45)31(39)30(25)38/h4-13,15-16,25-26,28-31H,3,14H2,1-2H3.

What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 843.79 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 3648256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).