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

C35H25N3O7 — CID 3389410

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

[2-(3-nitrophenyl)-2-oxoethyl] 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 3389410) has the molecular formula C35H25N3O7 and a molecular weight of 599.60 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 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-(3-nitrophenyl)-2-oxoethyl] 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: 3389410
• Molecular Formula: C35H25N3O7
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.17
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2ccccc12)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H25N3O7/c39-30(19-4-3-5-21(14-19)38(43)44)17-45-35(42)27-16-29(36-28-7-2-1-6-22(27)28)18-8-10-20(11-9-18)37-33(40)31-23-12-13-24(26-15-25(23)26)32(31)34(37)41/h1-14,16,23-26,31-32H,15,17H2
• InChIKey: MHKNNVCFVOZNCC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 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-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (CID 3389410) is [2-(3-nitrophenyl)-2-oxoethyl] 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-(3-nitrophenyl)-2-oxoethyl] 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-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2ccccc12)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 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 MHKNNVCFVOZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O7/c39-30(19-4-3-5-21(14-19)38(43)44)17-45-35(42)27-16-29(36-28-7-2-1-6-22(27)28)18-8-10-20(11-9-18)37-33(40)31-23-12-13-24(26-15-25(23)26)32(31)34(37)41/h1-14,16,23-26,31-32H,15,17H2.

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

[2-(3-nitrophenyl)-2-oxoethyl] 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 599.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 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 3389410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).