5-[1-(oxan-4-yl)butoxy]isoquinoline

C18H23NO2 — CID 135177990

IUPAC5-[1-(oxan-4-yl)butoxy]isoquinoline
SMILESCCCC(Oc1cccc2cnccc12)C1CCOCC1
InChIInChI=1S/C18H23NO2/c1-2-4-17(14-8-11-20-12-9-14)21-18-6-3-5-15-13-19-10-7-16(15)18/h3,5-7,10,13-14,17H,2,4,8-9,11-12H2,1H3
InChIKeyGYDIXWPBWUOPBK-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.21
Rot. Bonds5

About 5-[1-(oxan-4-yl)butoxy]isoquinoline

5-[1-(oxan-4-yl)butoxy]isoquinoline (PubChem CID 135177990) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[1-(oxan-4-yl)butoxy]isoquinoline.

Molecular Properties

Compound Name5-[1-(oxan-4-yl)butoxy]isoquinoline
PubChem CID135177990
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name5-[1-(oxan-4-yl)butoxy]isoquinoline
SMILESCCCC(Oc1cccc2cnccc12)C1CCOCC1
InChIInChI=1S/C18H23NO2/c1-2-4-17(14-8-11-20-12-9-14)21-18-6-3-5-15-13-19-10-7-16(15)18/h3,5-7,10,13-14,17H,2,4,8-9,11-12H2,1H3
InChIKeyGYDIXWPBWUOPBK-UHFFFAOYSA-N
XLogP4.21
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-(oxan-4-yl)-3-quinolin-5-yloxypropan-1-amine
CID 135145377
5-[chloro(isoquinolin-5-yloxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 70505101
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
2-isoquinolin-5-yloxybut-3-en-1-ol
CID 166518489
[isoquinolin-5-yl(oxolan-3-yl)methyl]hydrazine
CID 105229453
N-[(4-methyl-3-pyridinyl)-(oxan-4-yl)methyl]ethanamine
CID 66272084
1-isoquinolin-5-yl-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 65415186
(1R)-1-(1-isoquinolin-5-ylsulfanylpiperidin-4-yl)ethanamine
CID 170445980
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
CID 65352590
4-ethoxy-N-ethyl-1-isoquinolin-5-ylbutan-1-amine
CID 105143482
4-ethoxy-1-isoquinolin-5-ylbutan-1-ol
CID 105094595

Frequently Asked Questions

What is the IUPAC name of 5-[1-(oxan-4-yl)butoxy]isoquinoline?
The IUPAC name of 5-[1-(oxan-4-yl)butoxy]isoquinoline (CID 135177990) is 5-[1-(oxan-4-yl)butoxy]isoquinoline.
What is the SMILES notation for 5-[1-(oxan-4-yl)butoxy]isoquinoline?
The canonical SMILES for 5-[1-(oxan-4-yl)butoxy]isoquinoline is CCCC(Oc1cccc2cnccc12)C1CCOCC1.
What is the InChIKey of 5-[1-(oxan-4-yl)butoxy]isoquinoline?
The InChIKey is GYDIXWPBWUOPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-4-17(14-8-11-20-12-9-14)21-18-6-3-5-15-13-19-10-7-16(15)18/h3,5-7,10,13-14,17H,2,4,8-9,11-12H2,1H3.
What are the key properties of 5-[1-(oxan-4-yl)butoxy]isoquinoline?
5-[1-(oxan-4-yl)butoxy]isoquinoline has a molecular weight of 285.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(oxan-4-yl)butoxy]isoquinoline is sourced from PubChem (CID 135177990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).