1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C16H22N2O2 — CID 103728470

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O2/c1-16(20)7-9-17(12-16)11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,20H,6-12H2,1H3
InChIKeyJGBWEOHTJXOIHY-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.03
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103728470) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103728470
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O2/c1-16(20)7-9-17(12-16)11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,20H,6-12H2,1H3
InChIKeyJGBWEOHTJXOIHY-UHFFFAOYSA-N
XLogP1.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 128981058
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728544
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-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95610855
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103728470) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC1(O)CCN(CC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is JGBWEOHTJXOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(20)7-9-17(12-16)11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,20H,6-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103728470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).