[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C37H31BrN2O6 — CID 3430718

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3430718) has the molecular formula C37H31BrN2O6 and a molecular weight of 679.57 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3430718
• Molecular Formula: C37H31BrN2O6
• Molecular Weight: 679.57 g/mol
• Exact Mass: 678.14
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=C(C)C(C6)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C37H31BrN2O6/c1-18-13-23-15-27(18)32-31(23)35(42)40(36(32)43)25-9-5-21(6-10-25)30-17-29(28-16-24(38)14-19(2)33(28)39-30)37(44)46-20(3)34(41)22-7-11-26(45-4)12-8-22/h5-14,16-17,20,23,27,31-32H,15H2,1-4H3
• InChIKey: RAGMRBPJMFBRAJ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.57
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 3430718) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=C(C)C(C6)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

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

The InChIKey is RAGMRBPJMFBRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BrN2O6/c1-18-13-23-15-27(18)32-31(23)35(42)40(36(32)43)25-9-5-21(6-10-25)30-17-29(28-16-24(38)14-19(2)33(28)39-30)37(44)46-20(3)34(41)22-7-11-26(45-4)12-8-22/h5-14,16-17,20,23,27,31-32H,15H2,1-4H3.

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

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 679.57 g/mol, XLogP of 7.11, 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] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3430718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).