2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid

C18H22N2O5 — CID 119189073

IUPAC2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H22N2O5/c1-13(21)20-8-7-14-5-3-4-6-15(14)16(20)11-17(22)19(9-10-25-2)12-18(23)24/h3-8,16H,9-12H2,1-2H3,(H,23,24)
InChIKeyZMLJAEGRVKLJRA-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.51
Rot. Bonds7

About 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid

2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 119189073) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID119189073
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H22N2O5/c1-13(21)20-8-7-14-5-3-4-6-15(14)16(20)11-17(22)19(9-10-25-2)12-18(23)24/h3-8,16H,9-12H2,1-2H3,(H,23,24)
InChIKeyZMLJAEGRVKLJRA-UHFFFAOYSA-N
XLogP1.51
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid with MolForge

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Related Compounds

2-(1-Oxo-1,2-dihydroisoquinolin-2-yl)propanoic acid
CID 45122286
(2R)-2-(dimethylamino)-N-(2-hydroxyethyl)-2-(2-methylphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 97277704
tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 118074119
Ethyl 2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoate
CID 178764335
2-[(1s)-2-Acetyl-1,2-Dihydroisoquinolin-1-Yl]-N,N-Dimethylacetamide
CID 40013328
ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate
CID 102078123
ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 134855978
ethyl 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 56190202
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-[(3,4-difluorophenyl)methyl]amino]propanoate
CID 60291859
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258442
2-[[2-(3-Fluorophenyl)-2-morpholin-4-ylacetyl]-propylamino]acetic acid
CID 120327606
2-[[2-(2-Fluorophenyl)-2-morpholin-4-ylacetyl]-propylamino]acetic acid
CID 120327965

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid (CID 119189073) is 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is ZMLJAEGRVKLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-13(21)20-8-7-14-5-3-4-6-15(14)16(20)11-17(22)19(9-10-25-2)12-18(23)24/h3-8,16H,9-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid?
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).