(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane

C11H13ClN2 — CID 10058912

IUPAC(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@H]2C[C@H]3C[C@@H]2CN3)cn1
InChIInChI=1S/C11H13ClN2/c12-11-2-1-7(5-14-11)10-4-9-3-8(10)6-13-9/h1-2,5,8-10,13H,3-4,6H2/t8-,9-,10-/m1/s1
InChIKeyPUMYSIXHQPYXGX-OPRDCNLKSA-N
MW208.69 g/mol
LogP2.20
Rot. Bonds1

About (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane

(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 10058912) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
PubChem CID10058912
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@H]2C[C@H]3C[C@@H]2CN3)cn1
InChIInChI=1S/C11H13ClN2/c12-11-2-1-7(5-14-11)10-4-9-3-8(10)6-13-9/h1-2,5,8-10,13H,3-4,6H2/t8-,9-,10-/m1/s1
InChIKeyPUMYSIXHQPYXGX-OPRDCNLKSA-N
XLogP2.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(6-chloro-3-pyridinyl)-2-azabicyclo[3.2.1]octane
CID 57485598
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
(1R,2S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10081807
(1S,2R,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11031065
(1R,4R,6S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 10013301
(1S,2S,4R)-2-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-7-amine
CID 11543114
[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol
CID 131101339
2-chloro-5-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 162524227
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;dihydrochloride
CID 164890613
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;hydrochloride
CID 171194804
9-(6-chloro-3-pyridinyl)-4-azabicyclo[5.3.1]undecane
CID 57485609
2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 87516542

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane (CID 10058912) is (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane is Clc1ccc([C@H]2C[C@H]3C[C@@H]2CN3)cn1.
What is the InChIKey of (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is PUMYSIXHQPYXGX-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-11-2-1-7(5-14-11)10-4-9-3-8(10)6-13-9/h1-2,5,8-10,13H,3-4,6H2/t8-,9-,10-/m1/s1.
What are the key properties of (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane?
(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 208.69 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 10058912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).