4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one

C16H14N2O — CID 168501873

IUPAC4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2nccc3ccccc23)C1
InChIInChI=1S/C16H14N2O/c1-2-12-9-16(19)18(10-12)11-15-14-6-4-3-5-13(14)7-8-17-15/h1,3-8,12H,9-11H2
InChIKeyJGOWURMGQVKGKE-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.22
Rot. Bonds2

About 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one

4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 168501873) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
PubChem CID168501873
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2nccc3ccccc23)C1
InChIInChI=1S/C16H14N2O/c1-2-12-9-16(19)18(10-12)11-15-14-6-4-3-5-13(14)7-8-17-15/h1,3-8,12H,9-11H2
InChIKeyJGOWURMGQVKGKE-UHFFFAOYSA-N
XLogP2.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.22
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 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one (CID 168501873) is 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one is C#CC1CC(=O)N(Cc2nccc3ccccc23)C1.
What is the InChIKey of 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is JGOWURMGQVKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-12-9-16(19)18(10-12)11-15-14-6-4-3-5-13(14)7-8-17-15/h1,3-8,12H,9-11H2.
What are the key properties of 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one?
4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168501873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).