1,4-dioxan-2-yl(isoquinolin-5-yl)methanol

C14H15NO3 — CID 65350917

IUPAC1,4-dioxan-2-yl(isoquinolin-5-yl)methanol
SMILESOC(c1cccc2cnccc12)C1COCCO1
InChIInChI=1S/C14H15NO3/c16-14(13-9-17-6-7-18-13)12-3-1-2-10-8-15-5-4-11(10)12/h1-5,8,13-14,16H,6-7,9H2
InChIKeyPGAWAOHLQVTNAU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.68
Rot. Bonds2

About 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol

1,4-dioxan-2-yl(isoquinolin-5-yl)methanol (PubChem CID 65350917) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol.

Molecular Properties

Compound Name1,4-dioxan-2-yl(isoquinolin-5-yl)methanol
PubChem CID65350917
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1,4-dioxan-2-yl(isoquinolin-5-yl)methanol
SMILESOC(c1cccc2cnccc12)C1COCCO1
InChIInChI=1S/C14H15NO3/c16-14(13-9-17-6-7-18-13)12-3-1-2-10-8-15-5-4-11(10)12/h1-5,8,13-14,16H,6-7,9H2
InChIKeyPGAWAOHLQVTNAU-UHFFFAOYSA-N
XLogP1.68
TPSA51.58 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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxan-2-yl(isoquinolin-5-yl)methanamine
CID 65352259
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
CID 65352590
1,4-dioxan-2-yl(pyridin-3-yl)methanol
CID 65350860
isoquinolin-8-yl-(4-methylmorpholin-2-yl)methanol
CID 103143463
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
isoquinolin-5-yl(thiolan-3-yl)methanol
CID 105094590
isoquinolin-5-yl(piperidin-2-yl)methanol
CID 106634641
[isoquinolin-5-yl(oxolan-3-yl)methyl]hydrazine
CID 105229453
[isoquinolin-5-yl(oxolan-2-yl)methyl]hydrazine
CID 105229147
isoquinolin-5-yl-(4-methylmorpholin-2-yl)methanamine
CID 79092758
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
1,4-dioxan-2-yl-(2-fluoro-3-methoxyphenyl)methanol
CID 113342471

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol?
The IUPAC name of 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol (CID 65350917) is 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol.
What is the SMILES notation for 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol?
The canonical SMILES for 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol is OC(c1cccc2cnccc12)C1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol?
The InChIKey is PGAWAOHLQVTNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(13-9-17-6-7-18-13)12-3-1-2-10-8-15-5-4-11(10)12/h1-5,8,13-14,16H,6-7,9H2.
What are the key properties of 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol?
1,4-dioxan-2-yl(isoquinolin-5-yl)methanol has a molecular weight of 245.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl(isoquinolin-5-yl)methanol is sourced from PubChem (CID 65350917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).