1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid

C14H16N2O3 — CID 113426057

IUPAC1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
SMILESCC(CO)N(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(8-17)16(2)13-11-6-4-3-5-10(11)7-12(15-13)14(18)19/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyMYXRVKHJIXBJKE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.75
Rot. Bonds4

About 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid

1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 113426057) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
PubChem CID113426057
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
SMILESCC(CO)N(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(8-17)16(2)13-11-6-4-3-5-10(11)7-12(15-13)14(18)19/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyMYXRVKHJIXBJKE-UHFFFAOYSA-N
XLogP1.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol
CID 104553842
1-(dimethylamino)isoquinoline-3-carboxylic acid
CID 43166521
4-[1-hydroxypropan-2-yl(methyl)amino]quinoline-2-carboxylic acid
CID 113426065
1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
CID 43166513
1-[ethyl(propyl)amino]isoquinoline-3-carboxylic acid
CID 43269013
2-[(2-hydrazinylquinazolin-4-yl)-methylamino]propan-1-ol
CID 104557153
1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 79250084
1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
CID 107399143
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61421652
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
CID 63960263

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid (CID 113426057) is 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid is CC(CO)N(C)c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is MYXRVKHJIXBJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(8-17)16(2)13-11-6-4-3-5-10(11)7-12(15-13)14(18)19/h3-7,9,17H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid?
1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 113426057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).