3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline

C16H19NO2 — CID 25058397

IUPAC3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
SMILESc1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1
InChIInChI=1S/C16H19NO2/c1-2-6-14-12-17-15(11-13(14)5-1)8-10-19-16-7-3-4-9-18-16/h1-2,5-6,11-12,16H,3-4,7-10H2/t16-/m0/s1
InChIKeyGZAOFBCLLWRFTP-INIZCTEOSA-N
MW257.33 g/mol
LogP3.32
Rot. Bonds4

About 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline

3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline (PubChem CID 25058397) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline.

Molecular Properties

Compound Name3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
PubChem CID25058397
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
SMILESc1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1
InChIInChI=1S/C16H19NO2/c1-2-6-14-12-17-15(11-13(14)5-1)8-10-19-16-7-3-4-9-18-16/h1-2,5-6,11-12,16H,3-4,7-10H2/t16-/m0/s1
InChIKeyGZAOFBCLLWRFTP-INIZCTEOSA-N
XLogP3.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
CID 25058378
7-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline
CID 25058390
7-Methoxy-3-[2-(oxan-2-yloxy)ethyl]isoquinoline
CID 44142281
3-(Diethoxymethyl)isoquinoline
CID 25058398
Ethyl 2-isoquinolin-3-ylacetate;hydrobromide
CID 12424762
3-(1,4-Dioxaspiro[4.5]decan-3-yl)isoquinoline
CID 155530748
2-(2-fluoro-6-(tetrahydro-2H-pyran-4-yl)phenyl)pyridine
CID 170633578
3-[2-(Oxan-2-yloxy)ethyl]isoquinoline
CID 73758814
4-(5,5,6,6-Tetramethyl-1,2,4-trioxan-3-yl)quinoline
CID 10730967
3-Isoquinolin-1-ylpropan-1-ol
CID 13191091
3-methyl-2-(2-(tetrahydro-2H-pyran-4-yl)phenyl)pyridine
CID 170633574
1-(2-(tetrahydro-2H-pyran-4-yl)phenyl)isoquinoline
CID 170633587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The IUPAC name of 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline (CID 25058397) is 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline.
What is the SMILES notation for 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The canonical SMILES for 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline is c1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1.
What is the InChIKey of 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
The InChIKey is GZAOFBCLLWRFTP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-6-14-12-17-15(11-13(14)5-1)8-10-19-16-7-3-4-9-18-16/h1-2,5-6,11-12,16H,3-4,7-10H2/t16-/m0/s1.
What are the key properties of 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline?
3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline has a molecular weight of 257.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-oxan-2-yl]oxyethyl]isoquinoline is sourced from PubChem (CID 25058397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).