5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide

C22H19N5O5 — CID 76573663

About 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide

5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide (PubChem CID 76573663) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 76573663
• Molecular Formula: C22H19N5O5
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.14
• IUPAC Name: 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cn1
• InChI: InChI=1S/C22H19N5O5/c1-23-18(28)17-6-3-13(10-24-17)7-8-22(20(30)25-21(31)26-22)12-27-11-14-4-5-15(32-2)9-16(14)19(27)29/h3-6,9-10H,11-12H2,1-2H3,(H,23,28)(H2,25,26,30,31)
• InChIKey: YZIYRFLKCQHPEZ-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide (CID 76573663) is 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cn1.

What is the InChIKey of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide?

The InChIKey is YZIYRFLKCQHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-23-18(28)17-6-3-13(10-24-17)7-8-22(20(30)25-21(31)26-22)12-27-11-14-4-5-15(32-2)9-16(14)19(27)29/h3-6,9-10H,11-12H2,1-2H3,(H,23,28)(H2,25,26,30,31).

What are the key properties of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide?

5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 76573663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).