4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one

C16H16N2O — CID 168685452

IUPAC4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(Cc2cc3ccccc3cn2)C1
InChIInChI=1S/C16H16N2O/c1-2-12-7-16(19)18(10-12)11-15-8-13-5-3-4-6-14(13)9-17-15/h2-6,8-9,12H,1,7,10-11H2
InChIKeyCGQAHJLEYHEHPI-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.77
Rot. Bonds3

About 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one

4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 168685452) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one
PubChem CID168685452
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(Cc2cc3ccccc3cn2)C1
InChIInChI=1S/C16H16N2O/c1-2-12-7-16(19)18(10-12)11-15-8-13-5-3-4-6-14(13)9-17-15/h2-6,8-9,12H,1,7,10-11H2
InChIKeyCGQAHJLEYHEHPI-UHFFFAOYSA-N
XLogP2.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-1-(quinoxalin-2-ylmethyl)pyrrolidin-2-one
CID 168685508
4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one
CID 168504997
4-ethenyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one
CID 168685494
4-ethenyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168685460
4-ethenyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-one
CID 168685510
4-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-one
CID 168684919
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714909
1-[[2-(difluoromethoxy)phenyl]methyl]-4-ethenylpyrrolidin-2-one
CID 168685426
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
4-ethenyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
CID 168685036
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-ethenylpyrrolidin-2-one
CID 168685350
1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168685468

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one (CID 168685452) is 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one is C=CC1CC(=O)N(Cc2cc3ccccc3cn2)C1.
What is the InChIKey of 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is CGQAHJLEYHEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-12-7-16(19)18(10-12)11-15-8-13-5-3-4-6-14(13)9-17-15/h2-6,8-9,12H,1,7,10-11H2.
What are the key properties of 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one?
4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 252.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168685452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).