1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid

C16H16N2O3 — CID 80715173

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NC2CC3CCC2O3)n1
InChIInChI=1S/C16H16N2O3/c19-16(20)13-7-9-3-1-2-4-11(9)15(18-13)17-12-8-10-5-6-14(12)21-10/h1-4,7,10,12,14H,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyRSPORSWNHCCGQU-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.66
Rot. Bonds3

About 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid

1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid (PubChem CID 80715173) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid
PubChem CID80715173
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NC2CC3CCC2O3)n1
InChIInChI=1S/C16H16N2O3/c19-16(20)13-7-9-3-1-2-4-11(9)15(18-13)17-12-8-10-5-6-14(12)21-10/h1-4,7,10,12,14H,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyRSPORSWNHCCGQU-UHFFFAOYSA-N
XLogP2.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-oxabicyclo[2.2.1]heptan-2-yl)phthalazin-1-amine
CID 80719667
1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
CID 43370641
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 80732536
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)quinoline-5-carboxylic acid
CID 80715673
5,6-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)pyridazine-4-carboxylic acid
CID 80731800
1-(thiophen-2-ylmethylamino)isoquinoline-3-carboxylic acid
CID 43173683
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
CID 43535819
3,5-dichloro-6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-2-amine
CID 102762310
3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine
CID 81038230
1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
CID 62641881
4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80732447

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid (CID 80715173) is 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(NC2CC3CCC2O3)n1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid?
The InChIKey is RSPORSWNHCCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-16(20)13-7-9-3-1-2-4-11(9)15(18-13)17-12-8-10-5-6-14(12)21-10/h1-4,7,10,12,14H,5-6,8H2,(H,17,18)(H,19,20).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid?
1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 80715173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).