1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid

C16H16N2O2 — CID 106231022

IUPAC1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
SMILESC#CC(CCC)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-7-11(4-2)18-15-13-9-6-5-8-12(13)14(10-17-15)16(19)20/h2,5-6,8-11H,3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQGTLZWXKMPRSHI-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.15
Rot. Bonds5

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

1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid (PubChem CID 106231022) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
PubChem CID106231022
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
SMILESC#CC(CCC)Nc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-7-11(4-2)18-15-13-9-6-5-8-12(13)14(10-17-15)16(19)20/h2,5-6,8-11H,3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQGTLZWXKMPRSHI-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.15
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-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
CID 106231009
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
CID 106231059
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
CID 106231039
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
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
CID 106767560
1-[(1-ethylpyrazol-4-yl)amino]isoquinoline-4-carboxylic acid
CID 106766574
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013

Frequently Asked Questions

What is the IUPAC name of 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid (CID 106231022) is 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid is C#CC(CCC)Nc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid?
The InChIKey is QGTLZWXKMPRSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-7-11(4-2)18-15-13-9-6-5-8-12(13)14(10-17-15)16(19)20/h2,5-6,8-11H,3,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid?
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106231022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).