2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

C24H24N2O2 — CID 58073619

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2cc(C#Cc3ccccc3)ccc2C1=O)N1CCCCC1
InChIInChI=1S/C24H24N2O2/c27-23(25-14-5-2-6-15-25)18-26-16-13-21-17-20(11-12-22(21)24(26)28)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17H,2,5-6,13-16,18H2
InChIKeyVCGPMIDFUFMRLE-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.10
Rot. Bonds2

About 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one

2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 58073619) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
PubChem CID58073619
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C(CN1CCc2cc(C#Cc3ccccc3)ccc2C1=O)N1CCCCC1
InChIInChI=1S/C24H24N2O2/c27-23(25-14-5-2-6-15-25)18-26-16-13-21-17-20(11-12-22(21)24(26)28)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17H,2,5-6,13-16,18H2
InChIKeyVCGPMIDFUFMRLE-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one (CID 58073619) is 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is O=C(CN1CCc2cc(C#Cc3ccccc3)ccc2C1=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is VCGPMIDFUFMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-23(25-14-5-2-6-15-25)18-26-16-13-21-17-20(11-12-22(21)24(26)28)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17H,2,5-6,13-16,18H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one?
2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 372.47 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 58073619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).