2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C35H38N4O3 — CID 4639750

About 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 4639750) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 4639750
• Molecular Formula: C35H38N4O3
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3C)C2=O)cc1
• InChI: InChI=1S/C35H38N4O3/c1-21-4-8-29(9-5-21)36-32(40)20-38-33(41)31(37-34(38)42)16-27-12-22(2)39(23(27)3)30-10-6-28(7-11-30)35-17-24-13-25(18-35)15-26(14-24)19-35/h4-12,16,24-26H,13-15,17-20H2,1-3H3,(H,36,40)(H,37,42)
• InChIKey: PXAFHIDKVCSPLG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 4639750) is 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3C)C2=O)cc1.

What is the InChIKey of 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is PXAFHIDKVCSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-21-4-8-29(9-5-21)36-32(40)20-38-33(41)31(37-34(38)42)16-27-12-22(2)39(23(27)3)30-10-6-28(7-11-30)35-17-24-13-25(18-35)15-26(14-24)19-35/h4-12,16,24-26H,13-15,17-20H2,1-3H3,(H,36,40)(H,37,42).

What are the key properties of 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?

2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 562.71 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4639750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).