(5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H31N3O3 — CID 50866740

About (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50866740) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50866740
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C28H31N3O3/c1-8-30-24-12-18(4)20(13-22(24)19(5)15-28(30,6)7)14-23-25(32)29-27(34)31(26(23)33)21-10-16(2)9-17(3)11-21/h9-15H,8H2,1-7H3,(H,29,32,34)/b23-14-
• InChIKey: UILFYVOMCZHBLA-UCQKPKSFSA-N
• XLogP: 5.30
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.30
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': 'anil_di_alk_B(251)', '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 (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50866740) is (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is UILFYVOMCZHBLA-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-8-30-24-12-18(4)20(13-22(24)19(5)15-28(30,6)7)14-23-25(32)29-27(34)31(26(23)33)21-10-16(2)9-17(3)11-21/h9-15H,8H2,1-7H3,(H,29,32,34)/b23-14-.

What are the key properties of (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 457.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50866740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).