5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione

C26H23N4O5P — CID 91085041

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione (PubChem CID 91085041) has the molecular formula C26H23N4O5P and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione
• PubChem CID: 91085041
• Molecular Formula: C26H23N4O5P
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.14
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc4c(c3)CCC43NCNC3=O)NC(=O)PC1=O)C2
• InChI: InChI=1S/C26H23N4O5P/c1-35-18-4-3-17-12-30(21(31)19(17)11-18)13-25(23(33)36-24(34)29-25)8-6-15-2-5-20-16(10-15)7-9-26(20)22(32)27-14-28-26/h2-5,10-11,28,36H,7,9,12-14H2,1H3,(H,27,32)(H,29,34)
• InChIKey: CAIMFXLPLKVYIL-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione?

The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione (CID 91085041) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione.

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

The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc4c(c3)CCC43NCNC3=O)NC(=O)PC1=O)C2.

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

The InChIKey is CAIMFXLPLKVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N4O5P/c1-35-18-4-3-17-12-30(21(31)19(17)11-18)13-25(23(33)36-24(34)29-25)8-6-15-2-5-20-16(10-15)7-9-26(20)22(32)27-14-28-26/h2-5,10-11,28,36H,7,9,12-14H2,1H3,(H,27,32)(H,29,34).

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

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione has a molecular weight of 502.47 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5'-oxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl)ethynyl]-1,3-azaphospholidine-2,4-dione is sourced from PubChem (CID 91085041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).