5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid

C22H18N4O7 — CID 91364223

About 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid

5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 91364223) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 91364223
• Molecular Formula: C22H18N4O7
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.12
• IUPAC Name: 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3c(C)[nH]cc(C(=O)O)c3=O)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H18N4O7/c1-11-14(17(27)16(8-23-11)19(29)30)5-6-22(20(31)24-21(32)25-22)10-26-9-12-3-4-13(33-2)7-15(12)18(26)28/h3-4,7-8H,9-10H2,1-2H3,(H,23,27)(H,29,30)(H2,24,25,31,32)
• InChIKey: VZVTWRJKICLKJI-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 157.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
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]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (CID 91364223) is 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3c(C)[nH]cc(C(=O)O)c3=O)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is VZVTWRJKICLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-11-14(17(27)16(8-23-11)19(29)30)5-6-22(20(31)24-21(32)25-22)10-26-9-12-3-4-13(33-2)7-15(12)18(26)28/h3-4,7-8H,9-10H2,1-2H3,(H,23,27)(H,29,30)(H2,24,25,31,32).

What are the key properties of 5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?

5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 450.41 g/mol, XLogP of -0.02, 4 rotatable bonds, 4 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]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91364223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).