2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C16H20N4O2 — CID 136564721

IUPAC2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCn1cc(CC(=O)N2CCc3ccccc3C2CO)nn1
InChIInChI=1S/C16H20N4O2/c1-2-19-10-13(17-18-19)9-16(22)20-8-7-12-5-3-4-6-14(12)15(20)11-21/h3-6,10,15,21H,2,7-9,11H2,1H3
InChIKeyZJLFPMACQJDKGV-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.96
Rot. Bonds4

About 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 136564721) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID136564721
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCn1cc(CC(=O)N2CCc3ccccc3C2CO)nn1
InChIInChI=1S/C16H20N4O2/c1-2-19-10-13(17-18-19)9-16(22)20-8-7-12-5-3-4-6-14(12)15(20)11-21/h3-6,10,15,21H,2,7-9,11H2,1H3
InChIKeyZJLFPMACQJDKGV-UHFFFAOYSA-N
XLogP0.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
2-(1-benzofuran-3-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 126799114
2-(1-ethyltriazol-4-yl)-1-spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-ylethanone
CID 136565732
3-(furan-3-yl)-1-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99778026
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
[(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
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone
CID 136565712
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5R)-5-methyloxolan-2-yl]methanone
CID 99822670

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 136564721) is 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCn1cc(CC(=O)N2CCc3ccccc3C2CO)nn1.
What is the InChIKey of 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZJLFPMACQJDKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-19-10-13(17-18-19)9-16(22)20-8-7-12-5-3-4-6-14(12)15(20)11-21/h3-6,10,15,21H,2,7-9,11H2,1H3.
What are the key properties of 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 136564721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).