3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride

C11H17Cl4N3 — CID 141075594

IUPAC3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCl.Cl.Cl.Clc1ccc(N2CC3CCC(C2)N3)cn1
InChIInChI=1S/C11H14ClN3.3ClH/c12-11-4-3-10(5-13-11)15-6-8-1-2-9(7-15)14-8;;;/h3-5,8-9,14H,1-2,6-7H2;3*1H
InChIKeyBQUDXWCLMCTAEQ-UHFFFAOYSA-N
MW333.09 g/mol
LogP2.94
Rot. Bonds1

About 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride

3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (PubChem CID 141075594) has the molecular formula C11H17Cl4N3 and a molecular weight of 333.09 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
PubChem CID141075594
Molecular FormulaC11H17Cl4N3
Molecular Weight333.09 g/mol
Exact Mass331.02
IUPAC Name3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
SMILESCl.Cl.Cl.Clc1ccc(N2CC3CCC(C2)N3)cn1
InChIInChI=1S/C11H14ClN3.3ClH/c12-11-4-3-10(5-13-11)15-6-8-1-2-9(7-15)14-8;;;/h3-5,8-9,14H,1-2,6-7H2;3*1H
InChIKeyBQUDXWCLMCTAEQ-UHFFFAOYSA-N
XLogP2.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
CID 25168854
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 142421909
2-chloro-5-pyrrolidin-1-ylpyridine
CID 82225005
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137606
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
3-(4-propan-2-ylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 170442503
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
(1S,5R)-N-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 87150791
3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane
CID 24752287

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride (CID 141075594) is 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is Cl.Cl.Cl.Clc1ccc(N2CC3CCC(C2)N3)cn1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
The InChIKey is BQUDXWCLMCTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3.3ClH/c12-11-4-3-10(5-13-11)15-6-8-1-2-9(7-15)14-8;;;/h3-5,8-9,14H,1-2,6-7H2;3*1H.
What are the key properties of 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride?
3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride has a molecular weight of 333.09 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride is sourced from PubChem (CID 141075594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).