8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline

C20H17BrN2 — CID 90308670

IUPAC8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline
SMILESCC1(C)Cc2ccccc2C(c2cnc3c(Br)cccc3c2)=N1
InChIInChI=1S/C20H17BrN2/c1-20(2)11-14-6-3-4-8-16(14)18(23-20)15-10-13-7-5-9-17(21)19(13)22-12-15/h3-10,12H,11H2,1-2H3
InChIKeyZYSCYWSABHSLFK-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.17
Rot. Bonds1

About 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline

8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline (PubChem CID 90308670) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline.

Molecular Properties

Compound Name8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline
PubChem CID90308670
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline
SMILESCC1(C)Cc2ccccc2C(c2cnc3c(Br)cccc3c2)=N1
InChIInChI=1S/C20H17BrN2/c1-20(2)11-14-6-3-4-8-16(14)18(23-20)15-10-13-7-5-9-17(21)19(13)22-12-15/h3-10,12H,11H2,1-2H3
InChIKeyZYSCYWSABHSLFK-UHFFFAOYSA-N
XLogP5.17
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline?
The IUPAC name of 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline (CID 90308670) is 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline.
What is the SMILES notation for 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline?
The canonical SMILES for 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline is CC1(C)Cc2ccccc2C(c2cnc3c(Br)cccc3c2)=N1.
What is the InChIKey of 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline?
The InChIKey is ZYSCYWSABHSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2/c1-20(2)11-14-6-3-4-8-16(14)18(23-20)15-10-13-7-5-9-17(21)19(13)22-12-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline?
8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline has a molecular weight of 365.27 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline is sourced from PubChem (CID 90308670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).