(5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H31N3O5 — CID 132944286

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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132944286) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 132944286
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4OC)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H31N3O5/c1-7-29-21-10-8-17(12-19(21)16(2)15-27(29,3)4)13-20-24(31)28-26(33)30(25(20)32)22-11-9-18(34-5)14-23(22)35-6/h8-14,16H,7,15H2,1-6H3,(H,28,31,33)/b20-13+
• InChIKey: RLIGNXMHMLDBBX-DEDYPNTBSA-N
• XLogP: 4.48
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 132944286) is (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4OC)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is RLIGNXMHMLDBBX-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-7-29-21-10-8-17(12-19(21)16(2)15-27(29,3)4)13-20-24(31)28-26(33)30(25(20)32)22-11-9-18(34-5)14-23(22)35-6/h8-14,16H,7,15H2,1-6H3,(H,28,31,33)/b20-13+.

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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 477.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132944286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).