6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one

C20H19NO — CID 53318558

IUPAC6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C20H19NO/c1-2-13-21-14-12-18-15-17(10-11-19(18)20(21)22)9-8-16-6-4-3-5-7-16/h3-7,10-11,15H,2,12-14H2,1H3
InChIKeyODMRUSZTWJEVMY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.49
Rot. Bonds2

About 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one

6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one (PubChem CID 53318558) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one
PubChem CID53318558
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O
InChIInChI=1S/C20H19NO/c1-2-13-21-14-12-18-15-17(10-11-19(18)20(21)22)9-8-16-6-4-3-5-7-16/h3-7,10-11,15H,2,12-14H2,1H3
InChIKeyODMRUSZTWJEVMY-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one (CID 53318558) is 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one is CCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O.
What is the InChIKey of 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ODMRUSZTWJEVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-2-13-21-14-12-18-15-17(10-11-19(18)20(21)22)9-8-16-6-4-3-5-7-16/h3-7,10-11,15H,2,12-14H2,1H3.
What are the key properties of 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one?
6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 289.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-2-propyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 53318558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).