methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate

C23H24N2O6 — CID 16803082

IUPACmethyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate
SMILESCCOCCn1ccc2c(OCC(=O)Nc3ccc(C(=O)OC)cc3)cccc2c1=O
InChIInChI=1S/C23H24N2O6/c1-3-30-14-13-25-12-11-18-19(22(25)27)5-4-6-20(18)31-15-21(26)24-17-9-7-16(8-10-17)23(28)29-2/h4-12H,3,13-15H2,1-2H3,(H,24,26)
InChIKeyOSSKXZSLSKOIFO-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.84
Rot. Bonds9

About methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate

methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate (PubChem CID 16803082) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate
PubChem CID16803082
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate
SMILESCCOCCn1ccc2c(OCC(=O)Nc3ccc(C(=O)OC)cc3)cccc2c1=O
InChIInChI=1S/C23H24N2O6/c1-3-30-14-13-25-12-11-18-19(22(25)27)5-4-6-20(18)31-15-21(26)24-17-9-7-16(8-10-17)23(28)29-2/h4-12H,3,13-15H2,1-2H3,(H,24,26)
InChIKeyOSSKXZSLSKOIFO-UHFFFAOYSA-N
XLogP2.84
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7293380
N-(3,4-dimethoxyphenyl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293315
N-(3-acetamidophenyl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293322
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
CID 7293402
5-(2-ethoxyethoxy)-2-(2-ethoxyethyl)isoquinolin-1-one
CID 43985622
N-(1,3-benzodioxol-5-yl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293316
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-(4-methylphenyl)acetamide
CID 43985187
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-phenylacetamide
CID 7293077
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
methyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175752
methyl 4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 720624

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate (CID 16803082) is methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate is CCOCCn1ccc2c(OCC(=O)Nc3ccc(C(=O)OC)cc3)cccc2c1=O.
What is the InChIKey of methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate?
The InChIKey is OSSKXZSLSKOIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-30-14-13-25-12-11-18-19(22(25)27)5-4-6-20(18)31-15-21(26)24-17-9-7-16(8-10-17)23(28)29-2/h4-12H,3,13-15H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 16803082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).