methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate

C22H20N4O7 — CID 91212167

About methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate

methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate (PubChem CID 91212167) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate
• PubChem CID: 91212167
• Molecular Formula: C22H20N4O7
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.13
• IUPAC Name: methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ncccc1C(=O)C[C@]1(Cn2cc3ccc(OC)cc3c2O)NC(=O)NC1=O
• InChI: InChI=1S/C22H20N4O7/c1-32-13-6-5-12-10-26(18(28)15(12)8-13)11-22(20(30)24-21(31)25-22)9-16(27)14-4-3-7-23-17(14)19(29)33-2/h3-8,10,28H,9,11H2,1-2H3,(H2,24,25,30,31)/t22-/m1/s1
• InChIKey: PKUYYHKQNPWBOJ-JOCHJYFZSA-N
• XLogP: 1.39
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate (CID 91212167) is methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate is COC(=O)c1ncccc1C(=O)C[C@]1(Cn2cc3ccc(OC)cc3c2O)NC(=O)NC1=O.

What is the InChIKey of methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate?

The InChIKey is PKUYYHKQNPWBOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-32-13-6-5-12-10-26(18(28)15(12)8-13)11-22(20(30)24-21(31)25-22)9-16(27)14-4-3-7-23-17(14)19(29)33-2/h3-8,10,28H,9,11H2,1-2H3,(H2,24,25,30,31)/t22-/m1/s1.

What are the key properties of methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate?

methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate has a molecular weight of 452.42 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]pyridine-2-carboxylate is sourced from PubChem (CID 91212167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).