3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline

C20H17Br2N3 — CID 135153192

IUPAC3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
SMILESCCC1(C)N=C(c2cc3ccccc3nn2)c2cccc(Br)c2C1Br
InChIInChI=1S/C20H17Br2N3/c1-3-20(2)19(22)17-13(8-6-9-14(17)21)18(23-20)16-11-12-7-4-5-10-15(12)24-25-16/h4-11,19H,3H2,1-2H3
InChIKeyJLFAZIROZRIASQ-UHFFFAOYSA-N
MW459.19 g/mol
LogP5.85
Rot. Bonds2

About 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline

3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline (PubChem CID 135153192) has the molecular formula C20H17Br2N3 and a molecular weight of 459.19 g/mol. Its IUPAC name is 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline.

Molecular Properties

Compound Name3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
PubChem CID135153192
Molecular FormulaC20H17Br2N3
Molecular Weight459.19 g/mol
Exact Mass456.98
IUPAC Name3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
SMILESCCC1(C)N=C(c2cc3ccccc3nn2)c2cccc(Br)c2C1Br
InChIInChI=1S/C20H17Br2N3/c1-3-20(2)19(22)17-13(8-6-9-14(17)21)18(23-20)16-11-12-7-4-5-10-15(12)24-25-16/h4-11,19H,3H2,1-2H3
InChIKeyJLFAZIROZRIASQ-UHFFFAOYSA-N
XLogP5.85
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.19
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
3-(5,7-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152673
3-cinnolin-3-ylcinnoline
CID 12908797
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
8-fluoro-3-(3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152854
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
2-bromo-3-(2-bromophenyl)quinoline
CID 170972432
3-(1H-indazol-4-yl)cinnoline
CID 123409262
6-ethyl-6-methylchromeno[4,3-b]quinoline
CID 16753479
6-bromo-11,11-dimethylbenzo[a]fluorene
CID 155318624
3-ethyl-1-naphthalen-1-ylisoquinoline
CID 140508160

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline?
The IUPAC name of 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline (CID 135153192) is 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline.
What is the SMILES notation for 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline?
The canonical SMILES for 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline is CCC1(C)N=C(c2cc3ccccc3nn2)c2cccc(Br)c2C1Br.
What is the InChIKey of 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline?
The InChIKey is JLFAZIROZRIASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3/c1-3-20(2)19(22)17-13(8-6-9-14(17)21)18(23-20)16-11-12-7-4-5-10-15(12)24-25-16/h4-11,19H,3H2,1-2H3.
What are the key properties of 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline?
3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline has a molecular weight of 459.19 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline is sourced from PubChem (CID 135153192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).