[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate

C27H24N4O8 — CID 21168448

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate (PubChem CID 21168448) has the molecular formula C27H24N4O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate
• PubChem CID: 21168448
• Molecular Formula: C27H24N4O8
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.16
• IUPAC Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NNC(=O)c4cccnc4)C3=O)cc2)cc1OC
• InChI: InChI=1S/C27H24N4O8/c1-37-22-10-7-17(12-23(22)38-2)21(32)15-39-27(36)16-5-8-19(9-6-16)31-24(33)13-20(26(31)35)29-30-25(34)18-4-3-11-28-14-18/h3-12,14,20,29H,13,15H2,1-2H3,(H,30,34)
• InChIKey: RGSPNALEFVXNSW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate (CID 21168448) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NNC(=O)c4cccnc4)C3=O)cc2)cc1OC.

What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate?

The InChIKey is RGSPNALEFVXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O8/c1-37-22-10-7-17(12-23(22)38-2)21(32)15-39-27(36)16-5-8-19(9-6-16)31-24(33)13-20(26(31)35)29-30-25(34)18-4-3-11-28-14-18/h3-12,14,20,29H,13,15H2,1-2H3,(H,30,34).

What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate?

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate has a molecular weight of 532.51 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21168448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).