1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid

C16H14N2O3 — CID 43535819

IUPAC1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)cc2ccccc12)c1ccco1
InChIInChI=1S/C16H14N2O3/c1-10(14-7-4-8-21-14)17-15-12-6-3-2-5-11(12)9-13(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyXUNNBOIUXPJKJH-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid

1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid (PubChem CID 43535819) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
PubChem CID43535819
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)cc2ccccc12)c1ccco1
InChIInChI=1S/C16H14N2O3/c1-10(14-7-4-8-21-14)17-15-12-6-3-2-5-11(12)9-13(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyXUNNBOIUXPJKJH-UHFFFAOYSA-N
XLogP3.70
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 79250084
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 106161974
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
CID 63960263
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
5-chloro-2-cyclopropyl-6-[1-(furan-2-yl)ethylamino]pyrimidine-4-carboxylic acid
CID 58220674
2-[1-(furan-2-yl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570272
2-amino-5-[1-(furan-2-yl)ethylamino]benzoic acid
CID 60989949
2-[1-[1-(furan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374675
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702
3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 55182379
N-[(1S)-1-(furan-2-yl)ethyl]quinoline-2-carboxamide
CID 9481673
1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
CID 43370641

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid (CID 43535819) is 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid is CC(Nc1nc(C(=O)O)cc2ccccc12)c1ccco1.
What is the InChIKey of 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid?
The InChIKey is XUNNBOIUXPJKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10(14-7-4-8-21-14)17-15-12-6-3-2-5-11(12)9-13(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid?
1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43535819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).