6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline

C25H27N — CID 156655010

IUPAC6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C45CCC(CC4)CC5)ccc23)c1
InChIInChI=1S/C25H27N/c1-17-13-18(2)15-21(14-17)24-23-4-3-22(16-20(23)8-12-26-24)25-9-5-19(6-10-25)7-11-25/h3-4,8,12-16,19H,5-7,9-11H2,1-2H3
InChIKeyIJRSWALVDIRTJR-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.74
Rot. Bonds2

About 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline

6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline (PubChem CID 156655010) has the molecular formula C25H27N and a molecular weight of 341.50 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline
PubChem CID156655010
Molecular FormulaC25H27N
Molecular Weight341.50 g/mol
Exact Mass341.21
IUPAC Name6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C45CCC(CC4)CC5)ccc23)c1
InChIInChI=1S/C25H27N/c1-17-13-18(2)15-21(14-17)24-23-4-3-22(16-20(23)8-12-26-24)25-9-5-19(6-10-25)7-11-25/h3-4,8,12-16,19H,5-7,9-11H2,1-2H3
InChIKeyIJRSWALVDIRTJR-UHFFFAOYSA-N
XLogP6.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline
CID 172542903
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
CID 163592988
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
CID 155277503
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
CID 171576489
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
4-(1-bicyclo[2.2.2]octanyl)-2-(3,5-dimethylphenyl)quinoline
CID 156655138

Frequently Asked Questions

What is the IUPAC name of 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline?
The IUPAC name of 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline (CID 156655010) is 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline.
What is the SMILES notation for 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline?
The canonical SMILES for 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline is Cc1cc(C)cc(-c2nccc3cc(C45CCC(CC4)CC5)ccc23)c1.
What is the InChIKey of 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline?
The InChIKey is IJRSWALVDIRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N/c1-17-13-18(2)15-21(14-17)24-23-4-3-22(16-20(23)8-12-26-24)25-9-5-19(6-10-25)7-11-25/h3-4,8,12-16,19H,5-7,9-11H2,1-2H3.
What are the key properties of 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline?
6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline has a molecular weight of 341.50 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline is sourced from PubChem (CID 156655010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).