2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H23Cl2NO2 — CID 145058634

IUPAC2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1c2cccc(CCCO)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO2/c1-14-16-7-2-5-15(6-4-12-25)17(16)10-11-24(14)21(26)13-18-19(22)8-3-9-20(18)23/h2-3,5,7-9,14,25H,4,6,10-13H2,1H3
InChIKeyUTVSMDMIJAHLDK-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.61
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 145058634) has the molecular formula C21H23Cl2NO2 and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID145058634
Molecular FormulaC21H23Cl2NO2
Molecular Weight392.33 g/mol
Exact Mass391.11
IUPAC Name2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1c2cccc(CCCO)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO2/c1-14-16-7-2-5-15(6-4-12-25)17(16)10-11-24(14)21(26)13-18-19(22)8-3-9-20(18)23/h2-3,5,7-9,14,25H,4,6,10-13H2,1H3
InChIKeyUTVSMDMIJAHLDK-UHFFFAOYSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121273038
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121278960
2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163283036

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 145058634) is 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC1c2cccc(CCCO)c2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is UTVSMDMIJAHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO2/c1-14-16-7-2-5-15(6-4-12-25)17(16)10-11-24(14)21(26)13-18-19(22)8-3-9-20(18)23/h2-3,5,7-9,14,25H,4,6,10-13H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 392.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 145058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).