6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one

C17H20N2O3 — CID 91831672

IUPAC6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCOCCN1CC(Cc2ccc3c(=O)[nH]ccc3c2)CC1=O
InChIInChI=1S/C17H20N2O3/c1-22-7-6-19-11-13(10-16(19)20)8-12-2-3-15-14(9-12)4-5-18-17(15)21/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21)
InChIKeyXCVSIDWQRZJSNU-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.57
Rot. Bonds5

About 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one

6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 91831672) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID91831672
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCOCCN1CC(Cc2ccc3c(=O)[nH]ccc3c2)CC1=O
InChIInChI=1S/C17H20N2O3/c1-22-7-6-19-11-13(10-16(19)20)8-12-2-3-15-14(9-12)4-5-18-17(15)21/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21)
InChIKeyXCVSIDWQRZJSNU-UHFFFAOYSA-N
XLogP1.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-4-[(2-methylquinolin-6-yl)methyl]pyrrolidin-2-one
CID 91782207
1-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-one
CID 91841931
4-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91828980
1-(2-methoxyethyl)-4-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 91780549
(4S)-4-[(3-acetylphenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125177993
1-(2-methoxyethyl)-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidin-2-one
CID 91832320
(4R)-4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125168454
4-[(4,6-dimethoxypyrimidin-2-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91831533
4-[[4-(cyclobutanecarbonyl)phenyl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91829961
(4R)-4-[(7-fluoro-4-methylquinolin-2-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 124750402
1-(2-methoxyethyl)-4-[(4-methyl-6-methylsulfanylquinolin-2-yl)methyl]pyrrolidin-2-one
CID 91841429
(4S)-1-(2-methoxyethyl)-4-[(4-methyl-2-pyridinyl)methyl]pyrrolidin-2-one
CID 124757294

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one (CID 91831672) is 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one is COCCN1CC(Cc2ccc3c(=O)[nH]ccc3c2)CC1=O.
What is the InChIKey of 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is XCVSIDWQRZJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-22-7-6-19-11-13(10-16(19)20)8-12-2-3-15-14(9-12)4-5-18-17(15)21/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21).
What are the key properties of 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one?
6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 91831672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).