[1-(4-methylphenyl)-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

C37H31Br3N2O5 — CID 3404639

About [1-(4-methylphenyl)-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-(4-methylphenyl)-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 3404639) has the molecular formula C37H31Br3N2O5 and a molecular weight of 823.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)-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-(4-methylphenyl)-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: 3404639
• Molecular Formula: C37H31Br3N2O5
• Molecular Weight: 823.38 g/mol
• Exact Mass: 819.98
• IUPAC Name: [1-(4-methylphenyl)-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)c3ccc(C)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C37H31Br3N2O5/c1-4-19-13-22(38)14-24-25(37(46)47-18(3)34(43)21-7-5-17(2)6-8-21)16-28(41-33(19)24)20-9-11-23(12-10-20)42-35(44)29-26-15-27(30(29)36(42)45)32(40)31(26)39/h5-14,16,18,26-27,29-32H,4,15H2,1-3H3
• InChIKey: WVTKNCCYSAODJM-UHFFFAOYSA-N
• XLogP: 8.25
• 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	823.38
LogP ≤ 5	8.25
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-(4-methylphenyl)-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-(4-methylphenyl)-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 3404639) is [1-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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)c3ccc(C)cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of [1-(4-methylphenyl)-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 WVTKNCCYSAODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Br3N2O5/c1-4-19-13-22(38)14-24-25(37(46)47-18(3)34(43)21-7-5-17(2)6-8-21)16-28(41-33(19)24)20-9-11-23(12-10-20)42-35(44)29-26-15-27(30(29)36(42)45)32(40)31(26)39/h5-14,16,18,26-27,29-32H,4,15H2,1-3H3.

What are the key properties of [1-(4-methylphenyl)-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-(4-methylphenyl)-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 823.38 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)-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 3404639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).