5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C24H20N6O4 — CID 77399585

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 77399585) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 77399585
• Molecular Formula: C24H20N6O4
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.15
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3-c3cnn(C)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C24H20N6O4/c1-29-12-17(11-26-29)20-15(4-3-9-25-20)7-8-24(22(32)27-23(33)28-24)14-30-13-16-5-6-18(34-2)10-19(16)21(30)31/h3-6,9-12H,13-14H2,1-2H3,(H2,27,28,32,33)
• InChIKey: ILXWMFLAZLGKIG-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 77399585) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3-c3cnn(C)c3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is ILXWMFLAZLGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-29-12-17(11-26-29)20-15(4-3-9-25-20)7-8-24(22(32)27-23(33)28-24)14-30-13-16-5-6-18(34-2)10-19(16)21(30)31/h3-6,9-12H,13-14H2,1-2H3,(H2,27,28,32,33).

What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 456.46 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 77399585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).