6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one

C25H32N2O5S — CID 159534880

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one
SMILESCS(=O)(=O)N1CCc2c(cccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C25H32N2O5S/c1-33(30,31)27-14-12-24-21(16-27)7-4-8-25(24)32-18-23(29)10-9-22(28)17-26-13-11-19-5-2-3-6-20(19)15-26/h2-8,22,28H,9-18H2,1H3
InChIKeyMDLSJYPSTWSZQB-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.15
Rot. Bonds9

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one

6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one (PubChem CID 159534880) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one
PubChem CID159534880
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one
SMILESCS(=O)(=O)N1CCc2c(cccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)C1
InChIInChI=1S/C25H32N2O5S/c1-33(30,31)27-14-12-24-21(16-27)7-4-8-25(24)32-18-23(29)10-9-22(28)17-26-13-11-19-5-2-3-6-20(19)15-26/h2-8,22,28H,9-18H2,1H3
InChIKeyMDLSJYPSTWSZQB-UHFFFAOYSA-N
XLogP2.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one
CID 157203019
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 68540636
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
CID 118547120
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide
CID 118547142
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one (CID 159534880) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one is CS(=O)(=O)N1CCc2c(cccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)C1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one?
The InChIKey is MDLSJYPSTWSZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-33(30,31)27-14-12-24-21(16-27)7-4-8-25(24)32-18-23(29)10-9-22(28)17-26-13-11-19-5-2-3-6-20(19)15-26/h2-8,22,28H,9-18H2,1H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one has a molecular weight of 472.61 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxy-1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]hexan-2-one is sourced from PubChem (CID 159534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).