2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate

C42H45N7O4 — CID 159450732

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate (PubChem CID 159450732) has the molecular formula C42H45N7O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate
• PubChem CID: 159450732
• Molecular Formula: C42H45N7O4
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.35
• IUPAC Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate
• SMILES: CC1(C)Cc2ccccc2C(C(=NNc2ccccc2)C(N)=O)=N1.CCOC(=O)C(=NNc1ccc(C(C)=O)cc1)C1=NC(C)(C)Cc2ccccc21
• InChI: InChI=1S/C23H25N3O3.C19H20N4O/c1-5-29-22(28)21(26-25-18-12-10-16(11-13-18)15(2)27)20-19-9-7-6-8-17(19)14-23(3,4)24-20;1-19(2)12-13-8-6-7-11-15(13)16(21-19)17(18(20)24)23-22-14-9-4-3-5-10-14/h6-13,25H,5,14H2,1-4H3;3-11,22H,12H2,1-2H3,(H2,20,24)
• InChIKey: WGZADJYJZDFPST-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 159.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate?

The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate (CID 159450732) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate.

What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate?

The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate is CC1(C)Cc2ccccc2C(C(=NNc2ccccc2)C(N)=O)=N1.CCOC(=O)C(=NNc1ccc(C(C)=O)cc1)C1=NC(C)(C)Cc2ccccc21.

What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate?

The InChIKey is WGZADJYJZDFPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C19H20N4O/c1-5-29-22(28)21(26-25-18-12-10-16(11-13-18)15(2)27)20-19-9-7-6-8-17(19)14-23(3,4)24-20;1-19(2)12-13-8-6-7-11-15(13)16(21-19)17(18(20)24)23-22-14-9-4-3-5-10-14/h6-13,25H,5,14H2,1-4H3;3-11,22H,12H2,1-2H3,(H2,20,24).

What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate?

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate has a molecular weight of 711.87 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(phenylhydrazinylidene)acetamide;ethyl 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 159450732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).