4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile

C20H22N2O3S — CID 59158792

IUPAC4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(C#N)cc3)ccc2C1
InChIInChI=1S/C20H22N2O3S/c1-26(23,24)22-11-10-18-13-20(9-8-19(18)15-22)25-12-2-3-16-4-6-17(14-21)7-5-16/h4-9,13H,2-3,10-12,15H2,1H3
InChIKeyVIMNBPJJBIRPIL-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.89
Rot. Bonds6

About 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile

4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile (PubChem CID 59158792) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
PubChem CID59158792
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
SMILESCS(=O)(=O)N1CCc2cc(OCCCc3ccc(C#N)cc3)ccc2C1
InChIInChI=1S/C20H22N2O3S/c1-26(23,24)22-11-10-18-13-20(9-8-19(18)15-22)25-12-2-3-16-4-6-17(14-21)7-5-16/h4-9,13H,2-3,10-12,15H2,1H3
InChIKeyVIMNBPJJBIRPIL-UHFFFAOYSA-N
XLogP2.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
CID 68540639
6-[3-[4-(4-methoxypyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158954
2-methylsulfonyl-6-[3-(3-pyrimidin-2-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
CID 59158912
6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158848
1-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperazin-2-one
CID 59158876
6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158959
6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
CID 159364183
4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
CID 59640602
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275297
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile?
The IUPAC name of 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile (CID 59158792) is 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile?
The canonical SMILES for 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile is CS(=O)(=O)N1CCc2cc(OCCCc3ccc(C#N)cc3)ccc2C1.
What is the InChIKey of 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile?
The InChIKey is VIMNBPJJBIRPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-26(23,24)22-11-10-18-13-20(9-8-19(18)15-22)25-12-2-3-16-4-6-17(14-21)7-5-16/h4-9,13H,2-3,10-12,15H2,1H3.
What are the key properties of 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile?
4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile has a molecular weight of 370.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile is sourced from PubChem (CID 59158792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).