1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one

C18H14N2O — CID 67850828

IUPAC1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C18H14N2O/c1-2-15(21)11-14-12-19-9-8-17(14)18-16-6-4-3-5-13(16)7-10-20-18/h2-10,12H,1,11H2
InChIKeyGAJSXHKETUPCCY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one

1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one (PubChem CID 67850828) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one
PubChem CID67850828
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C18H14N2O/c1-2-15(21)11-14-12-19-9-8-17(14)18-16-6-4-3-5-13(16)7-10-20-18/h2-10,12H,1,11H2
InChIKeyGAJSXHKETUPCCY-UHFFFAOYSA-N
XLogP3.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one?
The IUPAC name of 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one (CID 67850828) is 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one is C=CC(=O)Cc1cnccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one?
The InChIKey is GAJSXHKETUPCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-2-15(21)11-14-12-19-9-8-17(14)18-16-6-4-3-5-13(16)7-10-20-18/h2-10,12H,1,11H2.
What are the key properties of 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one?
1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isoquinolin-1-yl-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 67850828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).