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

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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).