[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H29Br2ClN2O6 — CID 5082823

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5082823) has the molecular formula C36H29Br2ClN2O6 and a molecular weight of 780.90 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5082823
• Molecular Formula: C36H29Br2ClN2O6
• Molecular Weight: 780.90 g/mol
• Exact Mass: 778.01
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3c(C)c(Cl)ccc23)cc1
• InChI: InChI=1S/C36H29Br2ClN2O6/c1-16-26(39)13-12-22-23(36(45)47-17(2)33(42)19-6-10-21(46-3)11-7-19)15-27(40-32(16)22)18-4-8-20(9-5-18)41-34(43)28-24-14-25(29(28)35(41)44)31(38)30(24)37/h4-13,15,17,24-25,28-31H,14H2,1-3H3
• InChIKey: PSQQHJKSQMVHFB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5082823) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3c(C)c(Cl)ccc23)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is PSQQHJKSQMVHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Br2ClN2O6/c1-16-26(39)13-12-22-23(36(45)47-17(2)33(42)19-6-10-21(46-3)11-7-19)15-27(40-32(16)22)18-4-8-20(9-5-18)41-34(43)28-24-14-25(29(28)35(41)44)31(38)30(24)37/h4-13,15,17,24-25,28-31H,14H2,1-3H3.

What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 780.90 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5082823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).