5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline

C15H16Br2N2 — CID 106543296

IUPAC5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
SMILESCC1CCN(c2nccc3c(Br)cccc23)CC1Br
InChIInChI=1S/C15H16Br2N2/c1-10-6-8-19(9-14(10)17)15-12-3-2-4-13(16)11(12)5-7-18-15/h2-5,7,10,14H,6,8-9H2,1H3
InChIKeyIWRDAGRSKKEWMZ-UHFFFAOYSA-N
MW384.12 g/mol
LogP4.61
Rot. Bonds1

About 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline

5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline (PubChem CID 106543296) has the molecular formula C15H16Br2N2 and a molecular weight of 384.12 g/mol. Its IUPAC name is 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline.

Molecular Properties

Compound Name5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
PubChem CID106543296
Molecular FormulaC15H16Br2N2
Molecular Weight384.12 g/mol
Exact Mass381.97
IUPAC Name5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
SMILESCC1CCN(c2nccc3c(Br)cccc23)CC1Br
InChIInChI=1S/C15H16Br2N2/c1-10-6-8-19(9-14(10)17)15-12-3-2-4-13(16)11(12)5-7-18-15/h2-5,7,10,14H,6,8-9H2,1H3
InChIKeyIWRDAGRSKKEWMZ-UHFFFAOYSA-N
XLogP4.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
4-(3-bromo-4-methylpiperidin-1-yl)thieno[3,2-c]pyridine
CID 102961165
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine
CID 102961043
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
CID 106540909
2-(3-bromo-4-methylpiperidin-1-yl)pyrimidine
CID 102961086
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
3-bromo-2-(3-chloro-4-methylpiperidin-1-yl)pyridine
CID 102960861
3,5-dibromo-2-(3-bromo-4-methylpiperidin-1-yl)pyridine
CID 102960994
2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine
CID 102961198
1-(5-methoxyisoquinolin-1-yl)piperidin-4-ol
CID 106541346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline?
The IUPAC name of 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline (CID 106543296) is 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline.
What is the SMILES notation for 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline?
The canonical SMILES for 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline is CC1CCN(c2nccc3c(Br)cccc23)CC1Br.
What is the InChIKey of 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline?
The InChIKey is IWRDAGRSKKEWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2/c1-10-6-8-19(9-14(10)17)15-12-3-2-4-13(16)11(12)5-7-18-15/h2-5,7,10,14H,6,8-9H2,1H3.
What are the key properties of 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline?
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline has a molecular weight of 384.12 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline is sourced from PubChem (CID 106543296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).