ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate

C17H23NO2 — CID 6919502

IUPACethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)CC1=NC(C)(C)Cc2cc(C)c(C)cc21
InChIInChI=1S/C17H23NO2/c1-6-20-16(19)9-15-14-8-12(3)11(2)7-13(14)10-17(4,5)18-15/h7-8H,6,9-10H2,1-5H3
InChIKeyIGBOFAFWRDWNOI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.38
Rot. Bonds3

About ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate

ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate (PubChem CID 6919502) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
PubChem CID6919502
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)CC1=NC(C)(C)Cc2cc(C)c(C)cc21
InChIInChI=1S/C17H23NO2/c1-6-20-16(19)9-15-14-8-12(3)11(2)7-13(14)10-17(4,5)18-15/h7-8H,6,9-10H2,1-5H3
InChIKeyIGBOFAFWRDWNOI-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The IUPAC name of ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate (CID 6919502) is ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate is CCOC(=O)CC1=NC(C)(C)Cc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
The InChIKey is IGBOFAFWRDWNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-6-20-16(19)9-15-14-8-12(3)11(2)7-13(14)10-17(4,5)18-15/h7-8H,6,9-10H2,1-5H3.
What are the key properties of ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate?
ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 6919502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).