[1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate

C38H31BrN2O5 — CID 3482983

About [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate (PubChem CID 3482983) has the molecular formula C38H31BrN2O5 and a molecular weight of 675.58 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate
• PubChem CID: 3482983
• Molecular Formula: C38H31BrN2O5
• Molecular Weight: 675.58 g/mol
• Exact Mass: 674.14
• IUPAC Name: [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C38H31BrN2O5/c1-18-4-6-22(7-5-18)35(42)20(3)46-38(45)30-17-31(40-34-19(2)14-23(39)15-29(30)34)21-8-10-24(11-9-21)41-36(43)32-25-12-13-26(28-16-27(25)28)33(32)37(41)44/h4-15,17,20,25-28,32-33H,16H2,1-3H3
• InChIKey: BIKGZIJNBFVATH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	7.27
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 [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate (CID 3482983) is [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate?

The InChIKey is BIKGZIJNBFVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BrN2O5/c1-18-4-6-22(7-5-18)35(42)20(3)46-38(45)30-17-31(40-34-19(2)14-23(39)15-29(30)34)21-8-10-24(11-9-21)41-36(43)32-25-12-13-26(28-16-27(25)28)33(32)37(41)44/h4-15,17,20,25-28,32-33H,16H2,1-3H3.

What are the key properties of [1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate?

[1-(4-methylphenyl)-1-oxopropan-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-methylquinoline-4-carboxylate has a molecular weight of 675.58 g/mol, XLogP of 7.27, 6 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-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 3482983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).