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

C24H21N5O5 — CID 76671030

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

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 76671030) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 76671030
• Molecular Formula: C24H21N5O5
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(N4CCNC4=O)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C24H21N5O5/c1-34-18-7-4-16-13-28(20(30)19(16)12-18)14-24(21(31)26-22(32)27-24)9-8-15-2-5-17(6-3-15)29-11-10-25-23(29)33/h2-7,12H,10-11,13-14H2,1H3,(H,25,33)(H2,26,27,31,32)
• InChIKey: DGFLUWCVPLUGKX-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 76671030) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(N4CCNC4=O)cc3)NC(=O)NC1=O)C2.

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

The InChIKey is DGFLUWCVPLUGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-34-18-7-4-16-13-28(20(30)19(16)12-18)14-24(21(31)26-22(32)27-24)9-8-15-2-5-17(6-3-15)29-11-10-25-23(29)33/h2-7,12H,10-11,13-14H2,1H3,(H,25,33)(H2,26,27,31,32).

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

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 459.46 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 76671030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).