[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

C36H27BrN2O5 — CID 5060811

About [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5060811) has the molecular formula C36H27BrN2O5 and a molecular weight of 647.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5060811
• Molecular Formula: C36H27BrN2O5
• Molecular Weight: 647.53 g/mol
• Exact Mass: 646.11
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3ccc(Br)cc23)cc1
• InChI: InChI=1S/C36H27BrN2O5/c1-18-2-4-20(5-3-18)31(40)17-44-36(43)28-16-30(38-29-13-8-21(37)14-27(28)29)19-6-9-22(10-7-19)39-34(41)32-23-11-12-24(26-15-25(23)26)33(32)35(39)42/h2-14,16,23-26,32-33H,15,17H2,1H3
• InChIKey: WUEMIBRNXXPCBS-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.53
LogP ≤ 5	6.57
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 [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (CID 5060811) is [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3ccc(Br)cc23)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is WUEMIBRNXXPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BrN2O5/c1-18-2-4-20(5-3-18)31(40)17-44-36(43)28-16-30(38-29-13-8-21(37)14-27(28)29)19-6-9-22(10-7-19)39-34(41)32-23-11-12-24(26-15-25(23)26)33(32)35(39)42/h2-14,16,23-26,32-33H,15,17H2,1H3.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 647.53 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5060811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).