2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one

C20H18N2O2 — CID 164607239

IUPAC2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O
InChIInChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyIQHRPUHKLPCOKF-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.33
Rot. Bonds2

About 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one

2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one (PubChem CID 164607239) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one
PubChem CID164607239
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O
InChIInChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyIQHRPUHKLPCOKF-UHFFFAOYSA-N
XLogP3.33
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one (CID 164607239) is 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one is Cn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one?
The InChIKey is IQHRPUHKLPCOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one?
2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one has a molecular weight of 318.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 164607239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).