dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C23H22N2O6 — CID 55412203

IUPACdimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1
InChIInChI=1S/C23H22N2O6/c1-14(26)25-11-10-15-6-4-5-7-17(15)20(25)13-21(27)24-19-12-16(22(28)30-2)8-9-18(19)23(29)31-3/h4-12,20H,13H2,1-3H3,(H,24,27)
InChIKeyZCPKLTQAOBAGKA-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.16
Rot. Bonds5

About dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 55412203) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID55412203
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namedimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1
InChIInChI=1S/C23H22N2O6/c1-14(26)25-11-10-15-6-4-5-7-17(15)20(25)13-21(27)24-19-12-16(22(28)30-2)8-9-18(19)23(29)31-3/h4-12,20H,13H2,1-3H3,(H,24,27)
InChIKeyZCPKLTQAOBAGKA-UHFFFAOYSA-N
XLogP3.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate 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

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 8530965
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575276
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
CID 51936199

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 55412203) is dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1.
What is the InChIKey of dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ZCPKLTQAOBAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-14(26)25-11-10-15-6-4-5-7-17(15)20(25)13-21(27)24-19-12-16(22(28)30-2)8-9-18(19)23(29)31-3/h4-12,20H,13H2,1-3H3,(H,24,27).
What are the key properties of dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55412203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).