ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate

C22H23NO3 — CID 167498394

IUPACethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1
InChIInChI=1S/C22H23NO3/c1-4-26-22(25)15(3)11-16-9-10-18-19(12-16)21(24)23-13-20(18)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3,(H,23,24)
InChIKeyLDCQGGGHPQHHOJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.25
Rot. Bonds5

About ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate

ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate (PubChem CID 167498394) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
PubChem CID167498394
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1
InChIInChI=1S/C22H23NO3/c1-4-26-22(25)15(3)11-16-9-10-18-19(12-16)21(24)23-13-20(18)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3,(H,23,24)
InChIKeyLDCQGGGHPQHHOJ-UHFFFAOYSA-N
XLogP4.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide
CID 167498634
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]acetamide
CID 167498195
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498245
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate (CID 167498394) is ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate is CCOC(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1.
What is the InChIKey of ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate?
The InChIKey is LDCQGGGHPQHHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-26-22(25)15(3)11-16-9-10-18-19(12-16)21(24)23-13-20(18)17-8-6-5-7-14(17)2/h5-10,12-13,15H,4,11H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate?
ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate has a molecular weight of 349.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 167498394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).