1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid

C14H12N2O2 — CID 106767646

IUPAC1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
SMILESC#CC(C)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H12N2O2/c1-3-9(2)16-13-11-7-5-4-6-10(11)12(8-15-13)14(17)18/h1,4-9H,2H3,(H,15,16)(H,17,18)
InChIKeyIMXKLIWJASNXGI-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.37
Rot. Bonds3

About 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid

1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid (PubChem CID 106767646) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
PubChem CID106767646
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
SMILESC#CC(C)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H12N2O2/c1-3-9(2)16-13-11-7-5-4-6-10(11)12(8-15-13)14(17)18/h1,4-9H,2H3,(H,15,16)(H,17,18)
InChIKeyIMXKLIWJASNXGI-UHFFFAOYSA-N
XLogP2.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
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-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-(2-bromoanilino)isoquinoline-4-carboxylic acid
CID 106766503
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
CID 106767560
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid (CID 106767646) is 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid is C#CC(C)Nc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid?
The InChIKey is IMXKLIWJASNXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-3-9(2)16-13-11-7-5-4-6-10(11)12(8-15-13)14(17)18/h1,4-9H,2H3,(H,15,16)(H,17,18).
What are the key properties of 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid?
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).