1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid

C14H15N3O3 — CID 106766900

IUPAC1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
SMILESCC(C)(Nc1ncc(C(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C14H15N3O3/c1-14(2,13(15)20)17-11-9-6-4-3-5-8(9)10(7-16-11)12(18)19/h3-7H,1-2H3,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyMQCUKLXHOLUPHJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.61
Rot. Bonds4

About 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid

1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106766900) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
PubChem CID106766900
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
SMILESCC(C)(Nc1ncc(C(=O)O)c2ccccc12)C(N)=O
InChIInChI=1S/C14H15N3O3/c1-14(2,13(15)20)17-11-9-6-4-3-5-8(9)10(7-16-11)12(18)19/h3-7H,1-2H3,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyMQCUKLXHOLUPHJ-UHFFFAOYSA-N
XLogP1.61
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]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-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-(2-bromoanilino)isoquinoline-4-carboxylic acid
CID 106766503
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid (CID 106766900) is 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid is CC(C)(Nc1ncc(C(=O)O)c2ccccc12)C(N)=O.
What is the InChIKey of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is MQCUKLXHOLUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14(2,13(15)20)17-11-9-6-4-3-5-8(9)10(7-16-11)12(18)19/h3-7H,1-2H3,(H2,15,20)(H,16,17)(H,18,19).
What are the key properties of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid?
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).