1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 79250084

IUPAC1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
SMILESCC(C)C(CO)Nc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3/c1-9(2)13(8-18)17-14-11-6-4-3-5-10(11)7-12(16-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyJSGGXGWPZUXJGX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.36
Rot. Bonds5

About 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid

1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid (PubChem CID 79250084) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
PubChem CID79250084
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
SMILESCC(C)C(CO)Nc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3/c1-9(2)13(8-18)17-14-11-6-4-3-5-10(11)7-12(16-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyJSGGXGWPZUXJGX-UHFFFAOYSA-N
XLogP2.36
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
CID 43535819
1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid
CID 62844593
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
CID 63960263
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
CID 113426057
4-[(1-hydroxy-4-methylpentan-3-yl)amino]quinoline-2-carboxylic acid
CID 106350345
2-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 79248840
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 114982862
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-2-carboxylic acid
CID 79250554
2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 79249523
(2S)-3-methyl-2-[[2-(propylamino)quinazolin-4-yl]amino]butan-1-ol
CID 80835823

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid (CID 79250084) is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid is CC(C)C(CO)Nc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is JSGGXGWPZUXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)13(8-18)17-14-11-6-4-3-5-10(11)7-12(16-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 79250084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).