[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

C34H28N2O5 — CID 98214247

About [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 98214247) has the molecular formula C34H28N2O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• PubChem CID: 98214247
• Molecular Formula: C34H28N2O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.20
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C34H28N2O5/c1-19-6-8-21(9-7-19)29(37)18-41-34(40)26-17-28(35-27-5-3-2-4-25(26)27)20-12-14-24(15-13-20)36-32(38)30-22-10-11-23(16-22)31(30)33(36)39/h2-9,12-15,17,22-23,30-31H,10-11,16,18H2,1H3/t22-,23-,30+,31+/m0/s1
• InChIKey: HAJUVVCKHPELNI-VVYIRJGBSA-N
• XLogP: 5.79
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.79
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 [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate (CID 98214247) is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)nc3ccccc23)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

The InChIKey is HAJUVVCKHPELNI-VVYIRJGBSA-N. The full InChI is InChI=1S/C34H28N2O5/c1-19-6-8-21(9-7-19)29(37)18-41-34(40)26-17-28(35-27-5-3-2-4-25(26)27)20-12-14-24(15-13-20)36-32(38)30-22-10-11-23(16-22)31(30)33(36)39/h2-9,12-15,17,22-23,30-31H,10-11,16,18H2,1H3/t22-,23-,30+,31+/m0/s1.

What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate?

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 98214247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).