1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C33H32ClN3O3 — CID 3665894

About 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3665894) has the molecular formula C33H32ClN3O3 and a molecular weight of 554.09 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3665894
• Molecular Formula: C33H32ClN3O3
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-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-c1ccccc1Cl
• InChI: InChI=1S/C33H32ClN3O3/c1-19-11-24(20(2)36(19)29-6-4-3-5-28(29)34)15-27-30(38)35-32(40)37(31(27)39)26-9-7-25(8-10-26)33-16-21-12-22(17-33)14-23(13-21)18-33/h3-11,15,21-23H,12-14,16-18H2,1-2H3,(H,35,38,40)
• InChIKey: OUZVANUAMNUPAE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3665894) is 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-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-c1ccccc1Cl.

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

The InChIKey is OUZVANUAMNUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3/c1-19-11-24(20(2)36(19)29-6-4-3-5-28(29)34)15-27-30(38)35-32(40)37(31(27)39)26-9-7-25(8-10-26)33-16-21-12-22(17-33)14-23(13-21)18-33/h3-11,15,21-23H,12-14,16-18H2,1-2H3,(H,35,38,40).

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

1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 554.09 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3665894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).