[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H26Cl2N2O5 — CID 3273430

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 3273430) has the molecular formula C34H26Cl2N2O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 3273430
• Molecular Formula: C34H26Cl2N2O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.12
• IUPAC Name: [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H26Cl2N2O5/c1-17-3-2-4-23-25(34(42)43-16-28(39)24-12-9-21(35)14-26(24)36)15-27(37-31(17)23)18-7-10-22(11-8-18)38-32(40)29-19-5-6-20(13-19)30(29)33(38)41/h2-4,7-12,14-15,19-20,29-30H,5-6,13,16H2,1H3
• InChIKey: MJGVRKIAXBDVDZ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 3273430) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

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

The InChIKey is MJGVRKIAXBDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N2O5/c1-17-3-2-4-23-25(34(42)43-16-28(39)24-12-9-21(35)14-26(24)36)15-27(37-31(17)23)18-7-10-22(11-8-18)38-32(40)29-19-5-6-20(13-19)30(29)33(38)41/h2-4,7-12,14-15,19-20,29-30H,5-6,13,16H2,1H3.

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 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 613.50 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 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 3273430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).