4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one

C15H12N2O — CID 168502618

IUPAC4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc3cnccc23)C1
InChIInChI=1S/C15H12N2O/c1-2-11-8-15(18)17(10-11)14-5-3-4-12-9-16-7-6-13(12)14/h1,3-7,9,11H,8,10H2
InChIKeyPUGLBKUDOYPPND-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds1

About 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one

4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one (PubChem CID 168502618) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
PubChem CID168502618
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc3cnccc23)C1
InChIInChI=1S/C15H12N2O/c1-2-11-8-15(18)17(10-11)14-5-3-4-12-9-16-7-6-13(12)14/h1,3-7,9,11H,8,10H2
InChIKeyPUGLBKUDOYPPND-UHFFFAOYSA-N
XLogP2.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
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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Related Compounds

4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610
4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
CID 168689587
4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168501102
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
5-pyrrolidin-1-ylisoquinoline
CID 82582558
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
CID 168695069
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
CID 168502482

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one (CID 168502618) is 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one is C#CC1CC(=O)N(c2cccc3cnccc23)C1.
What is the InChIKey of 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one?
The InChIKey is PUGLBKUDOYPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c1-2-11-8-15(18)17(10-11)14-5-3-4-12-9-16-7-6-13(12)14/h1,3-7,9,11H,8,10H2.
What are the key properties of 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one?
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one is sourced from PubChem (CID 168502618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).