1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

C17H21N5O2 — CID 128981058

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(O)(c2cn[nH]n2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C17H21N5O2/c23-16(22-7-5-13-3-1-2-4-14(13)10-22)11-21-8-6-17(24,12-21)15-9-18-20-19-15/h1-4,9,24H,5-8,10-12H2,(H,18,19,20)
InChIKeyYNXLEDSYFOFUKD-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.28
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128981058) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID128981058
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC(O)(c2cn[nH]n2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C17H21N5O2/c23-16(22-7-5-13-3-1-2-4-14(13)10-22)11-21-8-6-17(24,12-21)15-9-18-20-19-15/h1-4,9,24H,5-8,10-12H2,(H,18,19,20)
InChIKeyYNXLEDSYFOFUKD-UHFFFAOYSA-N
XLogP0.28
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470
3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128980985
1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 128978600
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129485616
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95610855

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 128981058) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC(O)(c2cn[nH]n2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YNXLEDSYFOFUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-16(22-7-5-13-3-1-2-4-14(13)10-22)11-21-8-6-17(24,12-21)15-9-18-20-19-15/h1-4,9,24H,5-8,10-12H2,(H,18,19,20).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 327.39 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128981058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).