3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one

C16H17NO — CID 103458880

IUPAC3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
SMILESCCC(=CC(=O)c1cccc2ccncc12)CC
InChIInChI=1S/C16H17NO/c1-3-12(4-2)10-16(18)14-7-5-6-13-8-9-17-11-15(13)14/h5-11H,3-4H2,1-2H3
InChIKeyALCXHZGJNIKMPS-UHFFFAOYSA-N
MW239.32 g/mol
LogP4.16
Rot. Bonds4

About 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one

3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one (PubChem CID 103458880) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one.

Molecular Properties

Compound Name3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
PubChem CID103458880
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
SMILESCCC(=CC(=O)c1cccc2ccncc12)CC
InChIInChI=1S/C16H17NO/c1-3-12(4-2)10-16(18)14-7-5-6-13-8-9-17-11-15(13)14/h5-11H,3-4H2,1-2H3
InChIKeyALCXHZGJNIKMPS-UHFFFAOYSA-N
XLogP4.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(diethylamino)-1-isoquinolin-8-ylpropan-1-one
CID 103143337
isoquinoline-8-carboxylate
CID 86306452
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one
CID 103133533
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
isoquinolin-8-yl-(4-propylcyclohexyl)methanone
CID 103143308
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
1-isoquinolin-8-ylpentan-3-one
CID 103144159
2-(diethylamino)-1-isoquinolin-8-yl-2-methylbutan-1-one
CID 103143332

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one?
The IUPAC name of 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one (CID 103458880) is 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one.
What is the SMILES notation for 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one?
The canonical SMILES for 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one is CCC(=CC(=O)c1cccc2ccncc12)CC.
What is the InChIKey of 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one?
The InChIKey is ALCXHZGJNIKMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-3-12(4-2)10-16(18)14-7-5-6-13-8-9-17-11-15(13)14/h5-11H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one?
3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one has a molecular weight of 239.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-isoquinolin-8-ylpent-2-en-1-one is sourced from PubChem (CID 103458880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).