ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate

C16H19NO3 — CID 134855978

IUPACethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1C(C)C(C)=O
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)17-10-9-13-7-5-6-8-14(13)15(17)11(2)12(3)18/h5-11,15H,4H2,1-3H3
InChIKeyKYSUMJVKGTUHJM-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.40
Rot. Bonds3

About ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate

ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 134855978) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate
PubChem CID134855978
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1C(C)C(C)=O
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)17-10-9-13-7-5-6-8-14(13)15(17)11(2)12(3)18/h5-11,15H,4H2,1-3H3
InChIKeyKYSUMJVKGTUHJM-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate (CID 134855978) is ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1C(C)C(C)=O.
What is the InChIKey of ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is KYSUMJVKGTUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(19)17-10-9-13-7-5-6-8-14(13)15(17)11(2)12(3)18/h5-11,15H,4H2,1-3H3.
What are the key properties of ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-oxobutan-2-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 134855978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).