1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one

C13H14N2O2 — CID 91315293

IUPAC1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one
SMILESO=c1cc2cc(N3CCCC3)ccc2c(O)[nH]1
InChIInChI=1S/C13H14N2O2/c16-12-8-9-7-10(15-5-1-2-6-15)3-4-11(9)13(17)14-12/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyXGSPAPYLWIUPIU-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds1

About 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one

1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one (PubChem CID 91315293) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one
PubChem CID91315293
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one
SMILESO=c1cc2cc(N3CCCC3)ccc2c(O)[nH]1
InChIInChI=1S/C13H14N2O2/c16-12-8-9-7-10(15-5-1-2-6-15)3-4-11(9)13(17)14-12/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17)
InChIKeyXGSPAPYLWIUPIU-UHFFFAOYSA-N
XLogP1.83
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The IUPAC name of 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one (CID 91315293) is 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one is O=c1cc2cc(N3CCCC3)ccc2c(O)[nH]1.
What is the InChIKey of 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The InChIKey is XGSPAPYLWIUPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-8-9-7-10(15-5-1-2-6-15)3-4-11(9)13(17)14-12/h3-4,7-8H,1-2,5-6H2,(H2,14,16,17).
What are the key properties of 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one has a molecular weight of 230.27 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-pyrrolidin-1-yl-2H-isoquinolin-3-one is sourced from PubChem (CID 91315293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).