1-isoquinolin-8-yl-3,3-dimethylbutan-1-one

C15H17NO — CID 103133892

IUPAC1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-6-4-5-11-7-8-16-10-13(11)12/h4-8,10H,9H2,1-3H3
InChIKeyZKFYXLSFSYPYGP-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.85
Rot. Bonds2

About 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one

1-isoquinolin-8-yl-3,3-dimethylbutan-1-one (PubChem CID 103133892) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
PubChem CID103133892
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-6-4-5-11-7-8-16-10-13(11)12/h4-8,10H,9H2,1-3H3
InChIKeyZKFYXLSFSYPYGP-UHFFFAOYSA-N
XLogP3.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
isoquinoline-8-carboxylate
CID 86306452
3-(diethylamino)-1-isoquinolin-8-ylpropan-1-one
CID 103143337
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
2-(diethylamino)-1-isoquinolin-8-yl-2-methylbutan-1-one
CID 103143332
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
isoquinolin-8-yl-(4-propylcyclohexyl)methanone
CID 103143308
2-(4-aminopiperidin-1-yl)-1-isoquinolin-8-ylethanone
CID 103133386
3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
CID 103458880
cyclohexyl(isoquinolin-8-yl)methanone
CID 103134088

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one?
The IUPAC name of 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one (CID 103133892) is 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cccc2ccncc12.
What is the InChIKey of 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one?
The InChIKey is ZKFYXLSFSYPYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-6-4-5-11-7-8-16-10-13(11)12/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one?
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one has a molecular weight of 227.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-8-yl-3,3-dimethylbutan-1-one is sourced from PubChem (CID 103133892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).