[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

C34H26Br2N2O6 — CID 3537106

About [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3537106) has the molecular formula C34H26Br2N2O6 and a molecular weight of 718.40 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3537106
• Molecular Formula: C34H26Br2N2O6
• Molecular Weight: 718.40 g/mol
• Exact Mass: 716.02
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3ccccc23)c1
• InChI: InChI=1S/C34H26Br2N2O6/c1-43-20-6-4-5-18(13-20)27(39)16-44-34(42)22-15-26(37-25-8-3-2-7-21(22)25)17-9-11-19(12-10-17)38-32(40)28-23-14-24(29(28)33(38)41)31(36)30(23)35/h2-13,15,23-24,28-31H,14,16H2,1H3
• InChIKey: WHHVPXCEWMHAQZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.40
LogP ≤ 5	6.23
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 [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate (CID 3537106) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc3ccccc23)c1.

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

The InChIKey is WHHVPXCEWMHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Br2N2O6/c1-43-20-6-4-5-18(13-20)27(39)16-44-34(42)22-15-26(37-25-8-3-2-7-21(22)25)17-9-11-19(12-10-17)38-32(40)28-23-14-24(29(28)33(38)41)31(36)30(23)35/h2-13,15,23-24,28-31H,14,16H2,1H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 718.40 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3537106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).