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

C16H21NO3 — CID 99822674

IUPAC[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone
SMILESO=C([C@@H]1CCCCO1)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C16H21NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-6,14-15,18H,3-4,7-11H2/t14-,15+/m1/s1
InChIKeyOUTCYBRBNNBUPF-CABCVRRESA-N
MW275.35 g/mol
LogP1.67
Rot. Bonds2

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

[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone (PubChem CID 99822674) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone
PubChem CID99822674
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone
SMILESO=C([C@@H]1CCCCO1)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C16H21NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-6,14-15,18H,3-4,7-11H2/t14-,15+/m1/s1
InChIKeyOUTCYBRBNNBUPF-CABCVRRESA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
[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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 86798429
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxolan-2-yl)methanone
CID 43948836
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
1-[(2R)-oxolane-2-carbonyl]-2-phenylpiperidin-4-one
CID 126833195
[(2R)-oxolan-2-yl]-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperazin-1-yl]methanone
CID 98946929

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone?
The IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone (CID 99822674) is [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone is O=C([C@@H]1CCCCO1)N1CCc2ccccc2[C@H]1CO.
What is the InChIKey of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone?
The InChIKey is OUTCYBRBNNBUPF-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO3/c18-11-14-13-6-2-1-5-12(13)8-9-17(14)16(19)15-7-3-4-10-20-15/h1-2,5-6,14-15,18H,3-4,7-11H2/t14-,15+/m1/s1.
What are the key properties of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone?
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxan-2-yl]methanone is sourced from PubChem (CID 99822674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).