2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one

C12H14N2O2 — CID 124570339

IUPAC2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one
SMILESNC[C@H](O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C12H14N2O2/c13-7-10(15)8-14-6-5-9-3-1-2-4-11(9)12(14)16/h1-6,10,15H,7-8,13H2/t10-/m0/s1
InChIKeyLIISBXOIHLNBQP-JTQLQIEISA-N
MW218.26 g/mol
LogP0.32
Rot. Bonds3

About 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one

2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one (PubChem CID 124570339) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one
PubChem CID124570339
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one
SMILESNC[C@H](O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C12H14N2O2/c13-7-10(15)8-14-6-5-9-3-1-2-4-11(9)12(14)16/h1-6,10,15H,7-8,13H2/t10-/m0/s1
InChIKeyLIISBXOIHLNBQP-JTQLQIEISA-N
XLogP0.32
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one?
The IUPAC name of 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one (CID 124570339) is 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one.
What is the SMILES notation for 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one?
The canonical SMILES for 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one is NC[C@H](O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one?
The InChIKey is LIISBXOIHLNBQP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-10(15)8-14-6-5-9-3-1-2-4-11(9)12(14)16/h1-6,10,15H,7-8,13H2/t10-/m0/s1.
What are the key properties of 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one?
2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one has a molecular weight of 218.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-amino-2-hydroxypropyl]isoquinolin-1-one is sourced from PubChem (CID 124570339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).