2-(1-cyclohexylisoquinolin-5-yl)acetic acid

C17H19NO2 — CID 12832775

IUPAC2-(1-cyclohexylisoquinolin-5-yl)acetic acid
SMILESO=C(O)Cc1cccc2c(C3CCCCC3)nccc12
InChIInChI=1S/C17H19NO2/c19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,19,20)
InChIKeyVKQXRFYHHQJHQY-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.91
Rot. Bonds3

About 2-(1-cyclohexylisoquinolin-5-yl)acetic acid

2-(1-cyclohexylisoquinolin-5-yl)acetic acid (PubChem CID 12832775) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(1-cyclohexylisoquinolin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-cyclohexylisoquinolin-5-yl)acetic acid
PubChem CID12832775
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-(1-cyclohexylisoquinolin-5-yl)acetic acid
SMILESO=C(O)Cc1cccc2c(C3CCCCC3)nccc12
InChIInChI=1S/C17H19NO2/c19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,19,20)
InChIKeyVKQXRFYHHQJHQY-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylisoquinolin-5-yl)acetic acid?
The IUPAC name of 2-(1-cyclohexylisoquinolin-5-yl)acetic acid (CID 12832775) is 2-(1-cyclohexylisoquinolin-5-yl)acetic acid.
What is the SMILES notation for 2-(1-cyclohexylisoquinolin-5-yl)acetic acid?
The canonical SMILES for 2-(1-cyclohexylisoquinolin-5-yl)acetic acid is O=C(O)Cc1cccc2c(C3CCCCC3)nccc12.
What is the InChIKey of 2-(1-cyclohexylisoquinolin-5-yl)acetic acid?
The InChIKey is VKQXRFYHHQJHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,19,20).
What are the key properties of 2-(1-cyclohexylisoquinolin-5-yl)acetic acid?
2-(1-cyclohexylisoquinolin-5-yl)acetic acid has a molecular weight of 269.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylisoquinolin-5-yl)acetic acid is sourced from PubChem (CID 12832775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).