2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid

C16H19NO2 — CID 20533934

IUPAC2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid
SMILESCCCC(C)c1nccc2c(CC(=O)O)cccc12
InChIInChI=1S/C16H19NO2/c1-3-5-11(2)16-14-7-4-6-12(10-15(18)19)13(14)8-9-17-16/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19)
InChIKeyMVGPRZYHDDFFOK-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.77
Rot. Bonds5

About 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid

2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid (PubChem CID 20533934) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid
PubChem CID20533934
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid
SMILESCCCC(C)c1nccc2c(CC(=O)O)cccc12
InChIInChI=1S/C16H19NO2/c1-3-5-11(2)16-14-7-4-6-12(10-15(18)19)13(14)8-9-17-16/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19)
InChIKeyMVGPRZYHDDFFOK-UHFFFAOYSA-N
XLogP3.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
Isoquinoline-1-carboxylic acid
CID 68092
Isoquinoline-5-carboxylic acid
CID 260936
Isoquinoline-6-carboxylic acid
CID 22128831
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
(Z)-7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285830
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
2,2-Dimethyl-8-phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417293

Frequently Asked Questions

What is the IUPAC name of 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid?
The IUPAC name of 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid (CID 20533934) is 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid.
What is the SMILES notation for 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid?
The canonical SMILES for 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid is CCCC(C)c1nccc2c(CC(=O)O)cccc12.
What is the InChIKey of 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid?
The InChIKey is MVGPRZYHDDFFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-5-11(2)16-14-7-4-6-12(10-15(18)19)13(14)8-9-17-16/h4,6-9,11H,3,5,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid?
2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid has a molecular weight of 257.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid is sourced from PubChem (CID 20533934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).