3-amino-1-isoquinolin-8-ylpropan-1-one

C12H12N2O — CID 103132952

IUPAC3-amino-1-isoquinolin-8-ylpropan-1-one
SMILESNCCC(=O)c1cccc2ccncc12
InChIInChI=1S/C12H12N2O/c13-6-4-12(15)10-3-1-2-9-5-7-14-8-11(9)10/h1-3,5,7-8H,4,6,13H2
InChIKeyOEDWCXOKIWRQEL-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.77
Rot. Bonds3

About 3-amino-1-isoquinolin-8-ylpropan-1-one

3-amino-1-isoquinolin-8-ylpropan-1-one (PubChem CID 103132952) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-amino-1-isoquinolin-8-ylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-isoquinolin-8-ylpropan-1-one
PubChem CID103132952
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-amino-1-isoquinolin-8-ylpropan-1-one
SMILESNCCC(=O)c1cccc2ccncc12
InChIInChI=1S/C12H12N2O/c13-6-4-12(15)10-3-1-2-9-5-7-14-8-11(9)10/h1-3,5,7-8H,4,6,13H2
InChIKeyOEDWCXOKIWRQEL-UHFFFAOYSA-N
XLogP1.77
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-1-isoquinolin-8-ylpropan-1-one
CID 103143337
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
isoquinoline-8-carboxylate
CID 86306452
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
[1-(aminomethyl)cycloheptyl]-isoquinolin-8-ylmethanone
CID 103133490
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
3-amino-1-isoquinolin-8-yl-2-phenylpropan-1-one
CID 103133119
2-(4-aminopiperidin-1-yl)-1-isoquinolin-8-ylethanone
CID 103133386
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-isoquinolin-8-ylpropan-1-one?
The IUPAC name of 3-amino-1-isoquinolin-8-ylpropan-1-one (CID 103132952) is 3-amino-1-isoquinolin-8-ylpropan-1-one.
What is the SMILES notation for 3-amino-1-isoquinolin-8-ylpropan-1-one?
The canonical SMILES for 3-amino-1-isoquinolin-8-ylpropan-1-one is NCCC(=O)c1cccc2ccncc12.
What is the InChIKey of 3-amino-1-isoquinolin-8-ylpropan-1-one?
The InChIKey is OEDWCXOKIWRQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-6-4-12(15)10-3-1-2-9-5-7-14-8-11(9)10/h1-3,5,7-8H,4,6,13H2.
What are the key properties of 3-amino-1-isoquinolin-8-ylpropan-1-one?
3-amino-1-isoquinolin-8-ylpropan-1-one has a molecular weight of 200.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-isoquinolin-8-ylpropan-1-one is sourced from PubChem (CID 103132952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).