[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H25BrCl2N2O5 — CID 5101868

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5101868) has the molecular formula C35H25BrCl2N2O5 and a molecular weight of 704.40 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5101868
• Molecular Formula: C35H25BrCl2N2O5
• Molecular Weight: 704.40 g/mol
• Exact Mass: 702.03
• IUPAC Name: [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C35H25BrCl2N2O5/c1-16-30(38)26(36)14-24-25(35(44)45-17(2)32(41)19-5-9-22(37)10-6-19)15-27(39-31(16)24)18-7-11-23(12-8-18)40-33(42)28-20-3-4-21(13-20)29(28)34(40)43/h3-12,14-15,17,20-21,28-29H,13H2,1-2H3
• InChIKey: WBNYCHGLLJZYIT-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.40
LogP ≤ 5	8.02
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-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5101868) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)c(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is WBNYCHGLLJZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrCl2N2O5/c1-16-30(38)26(36)14-24-25(35(44)45-17(2)32(41)19-5-9-22(37)10-6-19)15-27(39-31(16)24)18-7-11-23(12-8-18)40-33(42)28-20-3-4-21(13-20)29(28)34(40)43/h3-12,14-15,17,20-21,28-29H,13H2,1-2H3.

What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 704.40 g/mol, XLogP of 8.02, 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] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5101868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).