1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C32H32N4O3 — CID 4136463

About 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4136463) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4136463
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1cccnc1
• InChI: InChI=1S/C32H32N4O3/c1-19-10-24(20(2)35(19)27-4-3-9-33-18-27)14-28-29(37)34-31(39)36(30(28)38)26-7-5-25(6-8-26)32-15-21-11-22(16-32)13-23(12-21)17-32/h3-10,14,18,21-23H,11-13,15-17H2,1-2H3,(H,34,37,39)
• InChIKey: FGIMHKXZGNYYMM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4136463) is 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1cccnc1.

What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is FGIMHKXZGNYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-19-10-24(20(2)35(19)27-4-3-9-33-18-27)14-28-29(37)34-31(39)36(30(28)38)26-7-5-25(6-8-26)32-15-21-11-22(16-32)13-23(12-21)17-32/h3-10,14,18,21-23H,11-13,15-17H2,1-2H3,(H,34,37,39).

What are the key properties of 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 520.63 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4136463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).