[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H29N3O7 — CID 3344918

About [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3344918) has the molecular formula C34H29N3O7 and a molecular weight of 591.62 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3344918
• Molecular Formula: C34H29N3O7
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.20
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12
• InChI: InChI=1S/C34H29N3O7/c1-19-6-15-26-27(16-19)33(40)36(32(26)39)23-11-7-21(8-12-23)29-17-28(25-5-3-4-20(2)31(25)35-29)34(41)44-18-30(38)22-9-13-24(14-10-22)37(42)43/h3-5,7-14,17,19,26-27H,6,15-16,18H2,1-2H3
• InChIKey: HLJFOIPBCTZOJK-UHFFFAOYSA-N
• XLogP: 6.08
• 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	591.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3344918) is [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12.

What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is HLJFOIPBCTZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O7/c1-19-6-15-26-27(16-19)33(40)36(32(26)39)23-11-7-21(8-12-23)29-17-28(25-5-3-4-20(2)31(25)35-29)34(41)44-18-30(38)22-9-13-24(14-10-22)37(42)43/h3-5,7-14,17,19,26-27H,6,15-16,18H2,1-2H3.

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 591.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).