7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione

C28H24N4O6 — CID 58042235

About 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione

7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione (PubChem CID 58042235) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione
• PubChem CID: 58042235
• Molecular Formula: C28H24N4O6
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCCC43NC(=O)CC3=O)NC(=O)NC1=O)C2
• InChI: InChI=1S/C28H24N4O6/c1-38-19-6-5-18-14-32(24(35)20(18)12-19)15-27(25(36)29-26(37)31-27)10-8-16-4-7-21-17(11-16)3-2-9-28(21)22(33)13-23(34)30-28/h4-7,11-12H,2-3,9,13-15H2,1H3,(H,30,34)(H2,29,31,36,37)/t27-,28?/m1/s1
• InChIKey: BPYZBADYFPCNOA-QXPUDEPPSA-N
• XLogP: 0.90
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione?

The IUPAC name of 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione (CID 58042235) is 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione.

What is the SMILES notation for 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione?

The canonical SMILES for 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCCC43NC(=O)CC3=O)NC(=O)NC1=O)C2.

What is the InChIKey of 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione?

The InChIKey is BPYZBADYFPCNOA-QXPUDEPPSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-38-19-6-5-18-14-32(24(35)20(18)12-19)15-27(25(36)29-26(37)31-27)10-8-16-4-7-21-17(11-16)3-2-9-28(21)22(33)13-23(34)30-28/h4-7,11-12H,2-3,9,13-15H2,1H3,(H,30,34)(H2,29,31,36,37)/t27-,28?/m1/s1.

What are the key properties of 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione?

7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione has a molecular weight of 512.52 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-pyrrolidine]-2',4'-dione is sourced from PubChem (CID 58042235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).