[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H27N3O7 — CID 4149644

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4149644) has the molecular formula C34H27N3O7 and a molecular weight of 589.60 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4149644
• Molecular Formula: C34H27N3O7
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.18
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc3ccccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H27N3O7/c1-19-10-11-22(16-29(19)37(42)43)30(38)18-44-34(41)26-17-28(35-27-9-4-3-7-24(26)27)21-12-14-23(15-13-21)36-32(39)25-8-5-6-20(2)31(25)33(36)40/h3-7,9-17,20,25,31H,8,18H2,1-2H3
• InChIKey: XEROWFLKGWXIHQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4149644) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc3ccccc23)cc1[N+](=O)[O-].

What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is XEROWFLKGWXIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O7/c1-19-10-11-22(16-29(19)37(42)43)30(38)18-44-34(41)26-17-28(35-27-9-4-3-7-24(26)27)21-12-14-23(15-13-21)36-32(39)25-8-5-6-20(2)31(25)33(36)40/h3-7,9-17,20,25,31H,8,18H2,1-2H3.

What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).