4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one

C16H14N2O — CID 168501102

IUPAC4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)c3ncccc23)C1
InChIInChI=1S/C16H14N2O/c1-3-12-9-15(19)18(10-12)14-7-6-11(2)16-13(14)5-4-8-17-16/h1,4-8,12H,9-10H2,2H3
InChIKeyACWQPBJAQUOFEB-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.53
Rot. Bonds1

About 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one

4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one (PubChem CID 168501102) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
PubChem CID168501102
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)c3ncccc23)C1
InChIInChI=1S/C16H14N2O/c1-3-12-9-15(19)18(10-12)14-7-6-11(2)16-13(14)5-4-8-17-16/h1,4-8,12H,9-10H2,2H3
InChIKeyACWQPBJAQUOFEB-UHFFFAOYSA-N
XLogP2.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.53
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-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
4-(aminomethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168659792
4-(hydroxymethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168662622
[1-(8-methylquinolin-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681419
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
4-amino-1-(8-methoxyquinolin-5-yl)pyrrolidin-2-one
CID 168699530
4-hydroxy-1-(8-methoxyquinolin-5-yl)pyrrolidin-2-one
CID 168702268
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one (CID 168501102) is 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(C)c3ncccc23)C1.
What is the InChIKey of 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one?
The InChIKey is ACWQPBJAQUOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-3-12-9-15(19)18(10-12)14-7-6-11(2)16-13(14)5-4-8-17-16/h1,4-8,12H,9-10H2,2H3.
What are the key properties of 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one?
4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168501102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).