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

C34H26Cl2N2O5 — CID 4160604

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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4160604) has the molecular formula C34H26Cl2N2O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4160604
• Molecular Formula: C34H26Cl2N2O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.12
• IUPAC Name: [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)nc2c(Cl)cccc12)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H26Cl2N2O5/c1-17(31(39)19-7-11-22(35)12-8-19)43-34(42)25-16-27(37-30-24(25)3-2-4-26(30)36)18-9-13-23(14-10-18)38-32(40)28-20-5-6-21(15-20)29(28)33(38)41/h2-4,7-14,16-17,20-21,28-29H,5-6,15H2,1H3
• InChIKey: QBAHWCRZNXADLZ-UHFFFAOYSA-N
• XLogP: 7.17
• 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	7.17
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 [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (CID 4160604) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)nc2c(Cl)cccc12)C(=O)c1ccc(Cl)cc1.

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

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

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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 613.50 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4160604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).