2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H29Cl2NO3 — CID 163241880

IUPAC2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc([C@H]3CC3C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C25H29Cl2NO3/c1-14-16-6-4-7-17(19-11-21(19)25(2,3)31)18(16)10-15(13-29)28(14)24(30)12-20-22(26)8-5-9-23(20)27/h4-9,14-15,19,21,29,31H,10-13H2,1-3H3/t14-,15+,19+,21?/m0/s1
InChIKeyZIOHQXPWLPNKLF-FSCYEJDBSA-N
MW462.42 g/mol
LogP4.92
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 163241880) has the molecular formula C25H29Cl2NO3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID163241880
Molecular FormulaC25H29Cl2NO3
Molecular Weight462.42 g/mol
Exact Mass461.15
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc([C@H]3CC3C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C25H29Cl2NO3/c1-14-16-6-4-7-17(19-11-21(19)25(2,3)31)18(16)10-15(13-29)28(14)24(30)12-20-22(26)8-5-9-23(20)27/h4-9,14-15,19,21,29,31H,10-13H2,1-3H3/t14-,15+,19+,21?/m0/s1
InChIKeyZIOHQXPWLPNKLF-FSCYEJDBSA-N
XLogP4.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-6-fluoro-3-(hydroxymethyl)-5-[(1R)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170422613
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
CID 146035883
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295332
1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295412
(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175451848
2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164529892
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 169093064
(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
(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide
CID 121269724

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 163241880) is 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc([C@H]3CC3C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZIOHQXPWLPNKLF-FSCYEJDBSA-N. The full InChI is InChI=1S/C25H29Cl2NO3/c1-14-16-6-4-7-17(19-11-21(19)25(2,3)31)18(16)10-15(13-29)28(14)24(30)12-20-22(26)8-5-9-23(20)27/h4-9,14-15,19,21,29,31H,10-13H2,1-3H3/t14-,15+,19+,21?/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 462.42 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 163241880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).