5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline

C23H26BrN — CID 153456900

IUPAC5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c(Br)c(C(C)CC(C)C)ccc23)c1
InChIInChI=1S/C23H26BrN/c1-14(2)10-17(5)19-6-7-21-20(22(19)24)8-9-25-23(21)18-12-15(3)11-16(4)13-18/h6-9,11-14,17H,10H2,1-5H3
InChIKeyQPTMPWRKHLAAQT-UHFFFAOYSA-N
MW396.37 g/mol
LogP7.43
Rot. Bonds4

About 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline

5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline (PubChem CID 153456900) has the molecular formula C23H26BrN and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline.

Molecular Properties

Compound Name5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline
PubChem CID153456900
Molecular FormulaC23H26BrN
Molecular Weight396.37 g/mol
Exact Mass395.12
IUPAC Name5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline
SMILESCc1cc(C)cc(-c2nccc3c(Br)c(C(C)CC(C)C)ccc23)c1
InChIInChI=1S/C23H26BrN/c1-14(2)10-17(5)19-6-7-21-20(22(19)24)8-9-25-23(21)18-12-15(3)11-16(4)13-18/h6-9,11-14,17H,10H2,1-5H3
InChIKeyQPTMPWRKHLAAQT-UHFFFAOYSA-N
XLogP7.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline?
The IUPAC name of 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline (CID 153456900) is 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline.
What is the SMILES notation for 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline?
The canonical SMILES for 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline is Cc1cc(C)cc(-c2nccc3c(Br)c(C(C)CC(C)C)ccc23)c1.
What is the InChIKey of 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline?
The InChIKey is QPTMPWRKHLAAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN/c1-14(2)10-17(5)19-6-7-21-20(22(19)24)8-9-25-23(21)18-12-15(3)11-16(4)13-18/h6-9,11-14,17H,10H2,1-5H3.
What are the key properties of 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline?
5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline has a molecular weight of 396.37 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,5-dimethylphenyl)-6-(4-methylpentan-2-yl)isoquinoline is sourced from PubChem (CID 153456900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).