(5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H33N3O3 — CID 132675785

About (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132675785) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 132675785
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3C)N(CC)C(C)(C)CC4C)C2=O)cc1
• InChI: InChI=1S/C28H33N3O3/c1-7-19-9-11-21(12-10-19)31-26(33)23(25(32)29-27(31)34)15-20-14-22-18(4)16-28(5,6)30(8-2)24(22)13-17(20)3/h9-15,18H,7-8,16H2,1-6H3,(H,29,32,34)/b23-15+
• InChIKey: QACXBRVLYDCCAI-HZHRSRAPSA-N
• XLogP: 5.34
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.34
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 (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 132675785) is (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3C)N(CC)C(C)(C)CC4C)C2=O)cc1.

What is the InChIKey of (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is QACXBRVLYDCCAI-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-7-19-9-11-21(12-10-19)31-26(33)23(25(32)29-27(31)34)15-20-14-22-18(4)16-28(5,6)30(8-2)24(22)13-17(20)3/h9-15,18H,7-8,16H2,1-6H3,(H,29,32,34)/b23-15+.

What are the key properties of (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 459.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-ethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).