1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid

C16H16N2O3 — CID 168691402

IUPAC1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cncc3ccccc23)C1
InChIInChI=1S/C16H16N2O3/c19-15-7-13(16(20)21)10-18(15)6-5-12-9-17-8-11-3-1-2-4-14(11)12/h1-4,8-9,13H,5-7,10H2,(H,20,21)
InChIKeyWHGWMIBGNOPPNW-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.71
Rot. Bonds4

About 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691402) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691402
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cncc3ccccc23)C1
InChIInChI=1S/C16H16N2O3/c19-15-7-13(16(20)21)10-18(15)6-5-12-9-17-8-11-3-1-2-4-14(11)12/h1-4,8-9,13H,5-7,10H2,(H,20,21)
InChIKeyWHGWMIBGNOPPNW-UHFFFAOYSA-N
XLogP1.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(isoquinolin-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 168697461
1-[2-[4-(naphthalen-1-ylmethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686397
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364
4-amino-1-(2-isoquinolin-5-ylethyl)pyrrolidin-2-one
CID 168700186
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylic acid
CID 168691392
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
1-[2-(4-naphthalen-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683236
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
1-[2-[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20984960
(3S)-5-oxo-1-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 95128901

Frequently Asked Questions

What is the IUPAC name of 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691402) is 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCc2cncc3ccccc23)C1.
What is the InChIKey of 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WHGWMIBGNOPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15-7-13(16(20)21)10-18(15)6-5-12-9-17-8-11-3-1-2-4-14(11)12/h1-4,8-9,13H,5-7,10H2,(H,20,21).
What are the key properties of 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isoquinolin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).