2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one

C14H15NO3 — CID 163685112

IUPAC2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C14H15NO3/c16-9-11-5-6-13(18-11)15-8-7-10-3-1-2-4-12(10)14(15)17/h1-4,7-8,11,13,16H,5-6,9H2/t11-,13+/m0/s1
InChIKeyJOERFPWDOIYKSY-WCQYABFASA-N
MW245.28 g/mol
LogP1.67
Rot. Bonds2

About 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one

2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one (PubChem CID 163685112) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one
PubChem CID163685112
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C14H15NO3/c16-9-11-5-6-13(18-11)15-8-7-10-3-1-2-4-12(10)14(15)17/h1-4,7-8,11,13,16H,5-6,9H2/t11-,13+/m0/s1
InChIKeyJOERFPWDOIYKSY-WCQYABFASA-N
XLogP1.67
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one?
The IUPAC name of 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one (CID 163685112) is 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one.
What is the SMILES notation for 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one?
The canonical SMILES for 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one is O=c1c2ccccc2ccn1[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one?
The InChIKey is JOERFPWDOIYKSY-WCQYABFASA-N. The full InChI is InChI=1S/C14H15NO3/c16-9-11-5-6-13(18-11)15-8-7-10-3-1-2-4-12(10)14(15)17/h1-4,7-8,11,13,16H,5-6,9H2/t11-,13+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one?
2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one has a molecular weight of 245.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 163685112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).