2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid

C17H19NO3 — CID 58526473

IUPAC2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid
SMILESCC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C17H19NO3/c1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19/h7H,6H2,1-5H3,(H,20,21)
InChIKeyJZLAMQUIEJHMKC-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.30
Rot. Bonds3

About 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid

2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid (PubChem CID 58526473) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid
PubChem CID58526473
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid
SMILESCC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C17H19NO3/c1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19/h7H,6H2,1-5H3,(H,20,21)
InChIKeyJZLAMQUIEJHMKC-UHFFFAOYSA-N
XLogP3.30
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid (CID 58526473) is 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid is CC(=O)c1ncc(CC(=O)O)c2c(C)c(C)c(C)c(C)c12.
What is the InChIKey of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid?
The InChIKey is JZLAMQUIEJHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-8-9(2)11(4)16-15(10(8)3)13(6-14(20)21)7-18-17(16)12(5)19/h7H,6H2,1-5H3,(H,20,21).
What are the key properties of 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid?
2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid has a molecular weight of 285.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5,6,7,8-tetramethylisoquinolin-4-yl)acetic acid is sourced from PubChem (CID 58526473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).