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

C19H27NO3 — CID 99822695

IUPAC[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
SMILESCCC[C@@H]1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2CO)CCO1
InChIInChI=1S/C19H27NO3/c1-2-5-16-12-15(9-11-23-16)19(22)20-10-8-14-6-3-4-7-17(14)18(20)13-21/h3-4,6-7,15-16,18,21H,2,5,8-13H2,1H3/t15-,16+,18-/m0/s1
InChIKeyIMZOXIXCHRLEGM-JZXOWHBKSA-N
MW317.43 g/mol
LogP2.70
Rot. Bonds4

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

[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone (PubChem CID 99822695) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone.

Molecular Properties

Compound Name[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
PubChem CID99822695
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
SMILESCCC[C@@H]1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2CO)CCO1
InChIInChI=1S/C19H27NO3/c1-2-5-16-12-15(9-11-23-16)19(22)20-10-8-14-6-3-4-7-17(14)18(20)13-21/h3-4,6-7,15-16,18,21H,2,5,8-13H2,1H3/t15-,16+,18-/m0/s1
InChIKeyIMZOXIXCHRLEGM-JZXOWHBKSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-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,3R)-2-methyloxolan-3-yl]methanone
CID 124868519
[(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)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
CID 167906369
2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 134081073
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227693
3,4-dihydro-2H-pyran-6-yl-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 86798429
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75374453

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone?
The IUPAC name of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone (CID 99822695) is [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone.
What is the SMILES notation for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone?
The canonical SMILES for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone is CCC[C@@H]1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2CO)CCO1.
What is the InChIKey of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone?
The InChIKey is IMZOXIXCHRLEGM-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-5-16-12-15(9-11-23-16)19(22)20-10-8-14-6-3-4-7-17(14)18(20)13-21/h3-4,6-7,15-16,18,21H,2,5,8-13H2,1H3/t15-,16+,18-/m0/s1.
What are the key properties of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone?
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone has a molecular weight of 317.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone is sourced from PubChem (CID 99822695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).