ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate

C16H18N2O4 — CID 3244302

IUPACethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C16H18N2O4/c1-3-22-15(20)9-17-14(19)10-18-11(2)8-12-6-4-5-7-13(12)16(18)21/h4-8H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyNXBPOPIEDGTTNV-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.99
Rot. Bonds5

About ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate

ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate (PubChem CID 3244302) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate
PubChem CID3244302
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C16H18N2O4/c1-3-22-15(20)9-17-14(19)10-18-11(2)8-12-6-4-5-7-13(12)16(18)21/h4-8H,3,9-10H2,1-2H3,(H,17,19)
InChIKeyNXBPOPIEDGTTNV-UHFFFAOYSA-N
XLogP0.99
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate (CID 3244302) is ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
The InChIKey is NXBPOPIEDGTTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-15(20)9-17-14(19)10-18-11(2)8-12-6-4-5-7-13(12)16(18)21/h4-8H,3,9-10H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate?
ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate has a molecular weight of 302.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 3244302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).