5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C21H25N3O4 — CID 50869711

About 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50869711) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50869711
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(OC)c(C=C3C(=O)NC(=O)NC3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C21H25N3O4/c1-6-7-24-16-10-17(28-5)13(8-14(16)12(2)11-21(24,3)4)9-15-18(25)22-20(27)23-19(15)26/h8-11H,6-7H2,1-5H3,(H2,22,23,25,26,27)
• InChIKey: KZVLFVATADWNGS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50869711) is 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(OC)c(C=C3C(=O)NC(=O)NC3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is KZVLFVATADWNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-6-7-24-16-10-17(28-5)13(8-14(16)12(2)11-21(24,3)4)9-15-18(25)22-20(27)23-19(15)26/h8-11H,6-7H2,1-5H3,(H2,22,23,25,26,27).

What are the key properties of 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 383.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50869711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).