4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide

C29H34N4O — CID 50866734

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50866734) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50866734
• Molecular Formula: C29H34N4O
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.27
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
• SMILES: CCN1c2cc(C)c(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H34N4O/c1-8-32-27-15-19(2)24(16-26(27)20(3)17-29(32,6)7)18-30-31-28(34)23-11-13-25(14-12-23)33-21(4)9-10-22(33)5/h9-18H,8H2,1-7H3,(H,31,34)/b30-18-
• InChIKey: TZBVVFPAQMIXCF-YKQZZPSBSA-N
• XLogP: 6.19
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide (CID 50866734) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide is CCN1c2cc(C)c(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)=CC1(C)C.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is TZBVVFPAQMIXCF-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H34N4O/c1-8-32-27-15-19(2)24(16-26(27)20(3)17-29(32,6)7)18-30-31-28(34)23-11-13-25(14-12-23)33-21(4)9-10-22(33)5/h9-18H,8H2,1-7H3,(H,31,34)/b30-18-.

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide?

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 454.62 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50866734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).