1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid

C16H18N2O2 — CID 106767560

IUPAC1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
SMILESCCC1(Nc2ncc(C(=O)O)c3ccccc23)CCC1
InChIInChI=1S/C16H18N2O2/c1-2-16(8-5-9-16)18-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDSRIXZRXKZZZRK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.68
Rot. Bonds4

About 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid

1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106767560) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
PubChem CID106767560
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
SMILESCCC1(Nc2ncc(C(=O)O)c3ccccc23)CCC1
InChIInChI=1S/C16H18N2O2/c1-2-16(8-5-9-16)18-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDSRIXZRXKZZZRK-UHFFFAOYSA-N
XLogP3.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
1-[(1-ethylpyrazol-4-yl)amino]isoquinoline-4-carboxylic acid
CID 106766574
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid (CID 106767560) is 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid is CCC1(Nc2ncc(C(=O)O)c3ccccc23)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is DSRIXZRXKZZZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-16(8-5-9-16)18-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid?
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).