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

C16H21NO3 — CID 124868519

IUPAC[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
SMILESC[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C16H21NO3/c1-11-13(7-9-20-11)16(19)17-8-6-12-4-2-3-5-14(12)15(17)10-18/h2-5,11,13,15,18H,6-10H2,1H3/t11-,13+,15+/m0/s1
InChIKeyLDVJDIGOWUGOKO-NJZAAPMLSA-N
MW275.35 g/mol
LogP1.53
Rot. Bonds2

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

[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone (PubChem CID 124868519) 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,3R)-2-methyloxolan-3-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
PubChem CID124868519
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
SMILESC[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C16H21NO3/c1-11-13(7-9-20-11)16(19)17-8-6-12-4-2-3-5-14(12)15(17)10-18/h2-5,11,13,15,18H,6-10H2,1H3/t11-,13+,15+/m0/s1
InChIKeyLDVJDIGOWUGOKO-NJZAAPMLSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone with MolForge

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Related Compounds

[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)-oxan-2-yl]methanone
CID 99822674
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 86798429
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 126799114
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The IUPAC name of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone (CID 124868519) is [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone.
What is the SMILES notation for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The canonical SMILES for [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone is C[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CO.
What is the InChIKey of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
The InChIKey is LDVJDIGOWUGOKO-NJZAAPMLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-13(7-9-20-11)16(19)17-8-6-12-4-2-3-5-14(12)15(17)10-18/h2-5,11,13,15,18H,6-10H2,1H3/t11-,13+,15+/m0/s1.
What are the key properties of [(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone?
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.53, 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,3R)-2-methyloxolan-3-yl]methanone is sourced from PubChem (CID 124868519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).