methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate

C18H21NO3 — CID 58526464

IUPACmethyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate
SMILESCOC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C18H21NO3/c1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20/h8H,7H2,1-6H3
InChIKeyHWXRQPWIGIKZFK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate

methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate (PubChem CID 58526464) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate
PubChem CID58526464
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate
SMILESCOC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C18H21NO3/c1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20/h8H,7H2,1-6H3
InChIKeyHWXRQPWIGIKZFK-UHFFFAOYSA-N
XLogP3.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate (CID 58526464) is methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate is COC(=O)Cc1cnc(C(C)=O)c2c(C)c(C)c(C)c(C)c12.
What is the InChIKey of methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate?
The InChIKey is HWXRQPWIGIKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-9-10(2)12(4)17-16(11(9)3)14(7-15(21)22-6)8-19-18(17)13(5)20/h8H,7H2,1-6H3.
What are the key properties of methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate?
methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate has a molecular weight of 299.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetate is sourced from PubChem (CID 58526464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).