(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one

C18H14N2O — CID 103133533

IUPAC(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C18H14N2O/c19-15-7-4-13(5-8-15)6-9-18(21)16-3-1-2-14-10-11-20-12-17(14)16/h1-12H,19H2/b9-6+
InChIKeyHPTNAQJDFATUSO-RMKNXTFCSA-N
MW274.32 g/mol
LogP3.71
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one

(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one (PubChem CID 103133533) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one
PubChem CID103133533
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccc3ccncc23)cc1
InChIInChI=1S/C18H14N2O/c19-15-7-4-13(5-8-15)6-9-18(21)16-3-1-2-14-10-11-20-12-17(14)16/h1-12H,19H2/b9-6+
InChIKeyHPTNAQJDFATUSO-RMKNXTFCSA-N
XLogP3.71
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-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-ethyl-1-isoquinolin-8-ylpent-2-en-1-one
CID 103458880
isoquinoline-8-carboxylate
CID 86306452
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
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-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one (CID 103133533) is (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one is Nc1ccc(/C=C/C(=O)c2cccc3ccncc23)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one?
The InChIKey is HPTNAQJDFATUSO-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14N2O/c19-15-7-4-13(5-8-15)6-9-18(21)16-3-1-2-14-10-11-20-12-17(14)16/h1-12H,19H2/b9-6+.
What are the key properties of (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one has a molecular weight of 274.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one is sourced from PubChem (CID 103133533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).