1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid

C12H12N2O3 — CID 82571100

IUPAC1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(NCCO)nccc12
InChIInChI=1S/C12H12N2O3/c15-7-6-14-11-9-2-1-3-10(12(16)17)8(9)4-5-13-11/h1-5,15H,6-7H2,(H,13,14)(H,16,17)
InChIKeyRGIJXFGDNJKWDA-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.34
Rot. Bonds4

About 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid

1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid (PubChem CID 82571100) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
PubChem CID82571100
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c(NCCO)nccc12
InChIInChI=1S/C12H12N2O3/c15-7-6-14-11-9-2-1-3-10(12(16)17)8(9)4-5-13-11/h1-5,15H,6-7H2,(H,13,14)(H,16,17)
InChIKeyRGIJXFGDNJKWDA-UHFFFAOYSA-N
XLogP1.34
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
1-(2-hydroxyethylamino)isoquinoline-8-carboxylic acid
CID 82571278
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
1-chloroisoquinoline-5-carboxylic acid
CID 21192483
3-[(5-cyanoisoquinolin-1-yl)amino]propanoic acid
CID 82570969
1-propan-2-ylisoquinoline-5-carboxylic acid
CID 178019104
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
2-[(5-fluoroisoquinolin-1-yl)amino]acetic acid
CID 82570911
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid (CID 82571100) is 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c(NCCO)nccc12.
What is the InChIKey of 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid?
The InChIKey is RGIJXFGDNJKWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-7-6-14-11-9-2-1-3-10(12(16)17)8(9)4-5-13-11/h1-5,15H,6-7H2,(H,13,14)(H,16,17).
What are the key properties of 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid?
1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid is sourced from PubChem (CID 82571100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).