(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H33N3O4 — CID 50862426

About (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50862426) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50862426
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(OCC)c4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C28H33N3O4/c1-6-13-30-24-12-11-19(14-22(24)18(3)17-28(30,4)5)15-23-25(32)29-27(34)31(26(23)33)20-9-8-10-21(16-20)35-7-2/h8-12,14-16,18H,6-7,13,17H2,1-5H3,(H,29,32,34)/b23-15-
• InChIKey: NYXIDAPDNJWUQL-HAHDFKILSA-N
• XLogP: 5.25
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.25
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': '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-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50862426) is (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(OCC)c4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NYXIDAPDNJWUQL-HAHDFKILSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-6-13-30-24-12-11-19(14-22(24)18(3)17-28(30,4)5)15-23-25(32)29-27(34)31(26(23)33)20-9-8-10-21(16-20)35-7-2/h8-12,14-16,18H,6-7,13,17H2,1-5H3,(H,29,32,34)/b23-15-.

What are the key properties of (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 475.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-ethoxyphenyl)-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50862426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).