3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane

C14H20BrN3 — CID 178121914

IUPAC3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CC(C1)CN(Cc1ccc(Br)nc1)C2
InChIInChI=1S/C14H20BrN3/c1-17-6-12-4-13(7-17)10-18(9-12)8-11-2-3-14(15)16-5-11/h2-3,5,12-13H,4,6-10H2,1H3
InChIKeyJUNQPAJSUXQTRI-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.23
Rot. Bonds2

About 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane

3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 178121914) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID178121914
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CC(C1)CN(Cc1ccc(Br)nc1)C2
InChIInChI=1S/C14H20BrN3/c1-17-6-12-4-13(7-17)10-18(9-12)8-11-2-3-14(15)16-5-11/h2-3,5,12-13H,4,6-10H2,1H3
InChIKeyJUNQPAJSUXQTRI-UHFFFAOYSA-N
XLogP2.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-amine;hydrochloride
CID 71644395
[1-[(6-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 71650079
5-[[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 77088674
[(3S)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanol
CID 97169637
[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methanamine
CID 97165519
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
2-bromo-5-(2-pyrrolidin-1-ylethyl)pyridine
CID 87702483
5-[(6-bromo-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 178121670
3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 178122769
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
(6-bromo-3-pyridinyl)methanamine
CID 22450529
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane (CID 178121914) is 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane is CN1CC2CC(C1)CN(Cc1ccc(Br)nc1)C2.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is JUNQPAJSUXQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-17-6-12-4-13(7-17)10-18(9-12)8-11-2-3-14(15)16-5-11/h2-3,5,12-13H,4,6-10H2,1H3.
What are the key properties of 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 310.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)methyl]-7-methyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 178121914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).