ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate

C17H23NO2 — CID 3097506

IUPACethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
SMILESCCOC(=O)C(CC)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H23NO2/c1-5-13(16(19)20-6-2)15-14-10-8-7-9-12(14)11-17(3,4)18-15/h7-10,13H,5-6,11H2,1-4H3
InChIKeyWOMAQBUDWMNYNI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate

ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate (PubChem CID 3097506) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
PubChem CID3097506
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
SMILESCCOC(=O)C(CC)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H23NO2/c1-5-13(16(19)20-6-2)15-14-10-8-7-9-12(14)11-17(3,4)18-15/h7-10,13H,5-6,11H2,1-4H3
InChIKeyWOMAQBUDWMNYNI-UHFFFAOYSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate 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 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate?
The IUPAC name of ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate (CID 3097506) is ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate?
The canonical SMILES for ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate is CCOC(=O)C(CC)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate?
The InChIKey is WOMAQBUDWMNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-13(16(19)20-6-2)15-14-10-8-7-9-12(14)11-17(3,4)18-15/h7-10,13H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate?
ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate has a molecular weight of 273.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate is sourced from PubChem (CID 3097506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).