(1-oxo-1-phenylbutan-2-yl) 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C38H32N2O5 — CID 3441654

About (1-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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 3441654) has the molecular formula C38H32N2O5 and a molecular weight of 596.68 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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: 3441654
• Molecular Formula: C38H32N2O5
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.23
• IUPAC Name: (1-oxo-1-phenylbutan-2-yl) 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: CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C38H32N2O5/c1-3-31(35(41)22-9-5-4-6-10-22)45-38(44)29-19-30(39-34-20(2)8-7-11-26(29)34)21-12-14-23(15-13-21)40-36(42)32-24-16-17-25(28-18-27(24)28)33(32)37(40)43/h4-17,19,24-25,27-28,31-33H,3,18H2,1-2H3
• InChIKey: SEVNEUQJJQYPMR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.59
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-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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 3441654) is (1-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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 CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 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 SEVNEUQJJQYPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O5/c1-3-31(35(41)22-9-5-4-6-10-22)45-38(44)29-19-30(39-34-20(2)8-7-11-26(29)34)21-12-14-23(15-13-21)40-36(42)32-24-16-17-25(28-18-27(24)28)33(32)37(40)43/h4-17,19,24-25,27-28,31-33H,3,18H2,1-2H3.

What are the key properties of (1-oxo-1-phenylbutan-2-yl) 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-oxo-1-phenylbutan-2-yl) 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 596.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylbutan-2-yl) 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 3441654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).