[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H30Cl2N2O5 — CID 4118869

About [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4118869) has the molecular formula C36H30Cl2N2O5 and a molecular weight of 641.55 g/mol. Its IUPAC name is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4118869
• Molecular Formula: C36H30Cl2N2O5
• Molecular Weight: 641.55 g/mol
• Exact Mass: 640.15
• IUPAC Name: [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OC(CCCl)C(=O)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H30Cl2N2O5/c1-19-3-2-4-26-27(36(44)45-29(15-16-37)33(41)21-7-11-24(38)12-8-21)18-28(39-32(19)26)20-9-13-25(14-10-20)40-34(42)30-22-5-6-23(17-22)31(30)35(40)43/h2-4,7-14,18,22-23,29-31H,5-6,15-17H2,1H3
• InChIKey: LWGVTSWKOZHTPI-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.55
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4118869) is [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OC(CCCl)C(=O)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is LWGVTSWKOZHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O5/c1-19-3-2-4-26-27(36(44)45-29(15-16-37)33(41)21-7-11-24(38)12-8-21)18-28(39-32(19)26)20-9-13-25(14-10-20)40-34(42)30-22-5-6-23(17-22)31(30)35(40)43/h2-4,7-14,18,22-23,29-31H,5-6,15-17H2,1H3.

What are the key properties of [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 641.55 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4118869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).