3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C16H19NO3 — CID 86798429

IUPAC3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1=CCCCO1)N1CCc2ccccc2C1CO
InChIInChI=1S/C16H19NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-7,14,18H,3-4,8-11H2
InChIKeyOUOLNKYCSBBLQE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.80
Rot. Bonds2

About 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 86798429) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID86798429
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1=CCCCO1)N1CCc2ccccc2C1CO
InChIInChI=1S/C16H19NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-7,14,18H,3-4,8-11H2
InChIKeyOUOLNKYCSBBLQE-UHFFFAOYSA-N
XLogP1.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone
CID 99822674
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648557
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyloxolan-3-yl)methanone
CID 86798420
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
CID 124868519
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 126809233
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-quinolin-5-ylmethanone
CID 99778060
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-6-yl)methanone
CID 86816395
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 86798429) is 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1=CCCCO1)N1CCc2ccccc2C1CO.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is OUOLNKYCSBBLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-7,14,18H,3-4,8-11H2.
What are the key properties of 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 273.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 86798429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).