3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one

C17H16N2O — CID 54225296

IUPAC3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one
SMILESO=C=CCN1CCc2ccccc2C1c1ccccn1
InChIInChI=1S/C17H16N2O/c20-13-5-11-19-12-9-14-6-1-2-7-15(14)17(19)16-8-3-4-10-18-16/h1-8,10,17H,9,11-12H2
InChIKeyQFKRUSBRLCQOJB-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.42
Rot. Bonds3

About 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one

3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one (PubChem CID 54225296) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one
PubChem CID54225296
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one
SMILESO=C=CCN1CCc2ccccc2C1c1ccccn1
InChIInChI=1S/C17H16N2O/c20-13-5-11-19-12-9-14-6-1-2-7-15(14)17(19)16-8-3-4-10-18-16/h1-8,10,17H,9,11-12H2
InChIKeyQFKRUSBRLCQOJB-UHFFFAOYSA-N
XLogP2.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-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

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one?
The IUPAC name of 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one (CID 54225296) is 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one.
What is the SMILES notation for 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one?
The canonical SMILES for 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one is O=C=CCN1CCc2ccccc2C1c1ccccn1.
What is the InChIKey of 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one?
The InChIKey is QFKRUSBRLCQOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c20-13-5-11-19-12-9-14-6-1-2-7-15(14)17(19)16-8-3-4-10-18-16/h1-8,10,17H,9,11-12H2.
What are the key properties of 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one?
3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one has a molecular weight of 264.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)prop-1-en-1-one is sourced from PubChem (CID 54225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).