1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid

C16H20N2O2 — CID 106766559

IUPAC1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
SMILESCC(C)CC(C)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-10(2)8-11(3)18-15-13-7-5-4-6-12(13)14(9-17-15)16(19)20/h4-7,9-11H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHRKMGFPYUWCOJD-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.78
Rot. Bonds5

About 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid

1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid (PubChem CID 106766559) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
PubChem CID106766559
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
SMILESCC(C)CC(C)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-10(2)8-11(3)18-15-13-7-5-4-6-12(13)14(9-17-15)16(19)20/h4-7,9-11H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHRKMGFPYUWCOJD-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
CID 106767560
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
4-methyl-N-(4-methylpentan-2-yl)phthalazin-1-amine
CID 43517114
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid (CID 106766559) is 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid is CC(C)CC(C)Nc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid?
The InChIKey is HRKMGFPYUWCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)8-11(3)18-15-13-7-5-4-6-12(13)14(9-17-15)16(19)20/h4-7,9-11H,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid?
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).