[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate

C38H32N2O6 — CID 4556400

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 4556400) has the molecular formula C38H32N2O6 and a molecular weight of 612.68 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 4556400
• Molecular Formula: C38H32N2O6
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.23
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3ccc(C)cc23)cc1
• InChI: InChI=1S/C38H32N2O6/c1-19-4-15-31-29(16-19)30(38(44)46-20(2)35(41)22-7-11-24(45-3)12-8-22)18-32(39-31)21-5-9-23(10-6-21)40-36(42)33-25-13-14-26(28-17-27(25)28)34(33)37(40)43/h4-16,18,20,25-28,33-34H,17H2,1-3H3
• InChIKey: BUZMBHIANBMKHO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	6.20
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-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 4556400) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C7CC67)C5C4=O)cc3)nc3ccc(C)cc23)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is BUZMBHIANBMKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O6/c1-19-4-15-31-29(16-19)30(38(44)46-20(2)35(41)22-7-11-24(45-3)12-8-22)18-32(39-31)21-5-9-23(10-6-21)40-36(42)33-25-13-14-26(28-17-27(25)28)34(33)37(40)43/h4-16,18,20,25-28,33-34H,17H2,1-3H3.

What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 612.68 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 4556400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).