[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

C45H37BrN2O6 — CID 4142497

About [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 4142497) has the molecular formula C45H37BrN2O6 and a molecular weight of 781.70 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 4142497
• Molecular Formula: C45H37BrN2O6
• Molecular Weight: 781.70 g/mol
• Exact Mass: 780.18
• IUPAC Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12
• InChI: InChI=1S/C45H37BrN2O6/c1-3-26-19-29(46)20-36-37(45(52)54-24(2)42(49)28-11-15-31(16-12-28)53-23-25-7-5-4-6-8-25)22-38(47-41(26)36)27-9-13-30(14-10-27)48-43(50)39-32-17-18-33(35-21-34(32)35)40(39)44(48)51/h4-20,22,24,32-35,39-40H,3,21,23H2,1-2H3
• InChIKey: BLCWOWUDHQHYFC-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 4142497) is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc12.

What is the InChIKey of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The InChIKey is BLCWOWUDHQHYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BrN2O6/c1-3-26-19-29(46)20-36-37(45(52)54-24(2)42(49)28-11-15-31(16-12-28)53-23-25-7-5-4-6-8-25)22-38(47-41(26)36)27-9-13-30(14-10-27)48-43(50)39-32-17-18-33(35-21-34(32)35)40(39)44(48)51/h4-20,22,24,32-35,39-40H,3,21,23H2,1-2H3.

What are the key properties of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 781.70 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 4142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).