methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate

C14H14N2O4 — CID 3238918

IUPACmethyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C14H14N2O4/c1-20-13(18)8-15-12(17)9-16-7-6-10-4-2-3-5-11(10)14(16)19/h2-7H,8-9H2,1H3,(H,15,17)
InChIKeyUDMXZWVUSRJKTQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.29
Rot. Bonds4

About methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate

methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate (PubChem CID 3238918) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate
PubChem CID3238918
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C14H14N2O4/c1-20-13(18)8-15-12(17)9-16-7-6-10-4-2-3-5-11(10)14(16)19/h2-7H,8-9H2,1H3,(H,15,17)
InChIKeyUDMXZWVUSRJKTQ-UHFFFAOYSA-N
XLogP0.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate (CID 3238918) is methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate is COC(=O)CNC(=O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The InChIKey is UDMXZWVUSRJKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-13(18)8-15-12(17)9-16-7-6-10-4-2-3-5-11(10)14(16)19/h2-7H,8-9H2,1H3,(H,15,17).
What are the key properties of methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate has a molecular weight of 274.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 3238918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).