1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline

C16H19BrN2O — CID 106542924

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
SMILESCOc1cccc2c(N3CCCC(CBr)C3)nccc12
InChIInChI=1S/C16H19BrN2O/c1-20-15-6-2-5-14-13(15)7-8-18-16(14)19-9-3-4-12(10-17)11-19/h2,5-8,12H,3-4,9-11H2,1H3
InChIKeyUMTRKGIGZHOGMZ-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.85
Rot. Bonds3

About 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline

1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline (PubChem CID 106542924) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
PubChem CID106542924
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
SMILESCOc1cccc2c(N3CCCC(CBr)C3)nccc12
InChIInChI=1S/C16H19BrN2O/c1-20-15-6-2-5-14-13(15)7-8-18-16(14)19-9-3-4-12(10-17)11-19/h2,5-8,12H,3-4,9-11H2,1H3
InChIKeyUMTRKGIGZHOGMZ-UHFFFAOYSA-N
XLogP3.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.85
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

1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline
CID 106543196
1-(5-methoxyisoquinolin-1-yl)piperidin-4-ol
CID 106541346
3-ethyl-1-(5-methoxyisoquinolin-1-yl)piperidin-4-amine
CID 106540923
[1-(5-methoxyisoquinolin-1-yl)pyrrolidin-2-yl]methanamine
CID 106540997
1-(5-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542383
2-[1-(5-methoxyisoquinolin-1-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 136545971
bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
CID 175457534
1-[1-(5-methoxyisoquinolin-1-yl)piperidin-2-yl]-N-methylmethanamine
CID 106540539
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
N-(1-ethylpiperidin-3-yl)-5-methoxyisoquinolin-1-amine
CID 106537883
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline (CID 106542924) is 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline is COc1cccc2c(N3CCCC(CBr)C3)nccc12.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline?
The InChIKey is UMTRKGIGZHOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-20-15-6-2-5-14-13(15)7-8-18-16(14)19-9-3-4-12(10-17)11-19/h2,5-8,12H,3-4,9-11H2,1H3.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline?
1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline has a molecular weight of 335.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline is sourced from PubChem (CID 106542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).