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

C29H33N3O6 — CID 50869896

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

(5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50869896) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50869896
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4OC)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H33N3O6/c1-8-11-31-23-15-24(37-6)18(12-20(23)17(2)16-29(31,3)4)13-21-26(33)30-28(35)32(27(21)34)22-10-9-19(36-5)14-25(22)38-7/h9-10,12-16H,8,11H2,1-7H3,(H,30,33,35)/b21-13-
• InChIKey: BBFBCFNWKKJLOS-BKUYFWCQSA-N
• XLogP: 4.79
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50869896) is (5Z)-1-(2,4-dimethoxyphenyl)-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 (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4OC)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is BBFBCFNWKKJLOS-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-8-11-31-23-15-24(37-6)18(12-20(23)17(2)16-29(31,3)4)13-21-26(33)30-28(35)32(27(21)34)22-10-9-19(36-5)14-25(22)38-7/h9-10,12-16H,8,11H2,1-7H3,(H,30,33,35)/b21-13-.

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

(5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 519.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50869896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).