4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one

C16H20N2O2 — CID 23084780

IUPAC4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1C1CCN(CCO)C1
InChIInChI=1S/C16H20N2O2/c1-11-15(12-6-7-18(10-12)8-9-19)13-4-2-3-5-14(13)16(20)17-11/h2-5,12,19H,6-10H2,1H3,(H,17,20)
InChIKeyVMUDTYRFMGYATB-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.62
Rot. Bonds3

About 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one

4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one (PubChem CID 23084780) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one
PubChem CID23084780
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1C1CCN(CCO)C1
InChIInChI=1S/C16H20N2O2/c1-11-15(12-6-7-18(10-12)8-9-19)13-4-2-3-5-14(13)16(20)17-11/h2-5,12,19H,6-10H2,1H3,(H,17,20)
InChIKeyVMUDTYRFMGYATB-UHFFFAOYSA-N
XLogP1.62
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one (CID 23084780) is 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2ccccc2c1C1CCN(CCO)C1.
What is the InChIKey of 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one?
The InChIKey is VMUDTYRFMGYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-15(12-6-7-18(10-12)8-9-19)13-4-2-3-5-14(13)16(20)17-11/h2-5,12,19H,6-10H2,1H3,(H,17,20).
What are the key properties of 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one?
4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 23084780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).