7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid

C23H26N4O4 — CID 154920241

IUPAC7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid
SMILESCN(C)CCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1.O=CO
InChIInChI=1S/C22H24N4O2.CH2O2/c1-25(2)13-14-28-19-7-4-17(5-8-19)21-23-11-12-26(21)18-6-3-16-9-10-24-22(27)20(16)15-18;2-1-3/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyGVJDZRYKOSZKNL-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.47
Rot. Bonds6

About 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid

7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid (PubChem CID 154920241) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid.

Molecular Properties

Compound Name7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid
PubChem CID154920241
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid
SMILESCN(C)CCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1.O=CO
InChIInChI=1S/C22H24N4O2.CH2O2/c1-25(2)13-14-28-19-7-4-17(5-8-19)21-23-11-12-26(21)18-6-3-16-9-10-24-22(27)20(16)15-18;2-1-3/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,24,27);1H,(H,2,3)
InChIKeyGVJDZRYKOSZKNL-UHFFFAOYSA-N
XLogP2.47
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
CID 138377869
7-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138383432
7-[2-(2,5-dichlorophenyl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138386014
7-[2-(5-propylfuran-2-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138381607
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548649
7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 83853149
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylquinolin-7-yl]imidazolidin-2-one
CID 169413875
5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one
CID 141326499
1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyridin-2-one
CID 71543108

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid?
The IUPAC name of 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid (CID 154920241) is 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid.
What is the SMILES notation for 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid?
The canonical SMILES for 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid is CN(C)CCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1.O=CO.
What is the InChIKey of 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid?
The InChIKey is GVJDZRYKOSZKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.CH2O2/c1-25(2)13-14-28-19-7-4-17(5-8-19)21-23-11-12-26(21)18-6-3-16-9-10-24-22(27)20(16)15-18;2-1-3/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,24,27);1H,(H,2,3).
What are the key properties of 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid?
7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid has a molecular weight of 422.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one;formic acid is sourced from PubChem (CID 154920241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).