(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane

C12H15ClN2 — CID 24741221

IUPAC(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ccc(Cl)nc1)C2
InChIInChI=1S/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyHLNPMOXPJPCMLY-HBNTYKKESA-N
MW222.72 g/mol
LogP2.69
Rot. Bonds1

About (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane

(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane (PubChem CID 24741221) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
PubChem CID24741221
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ccc(Cl)nc1)C2
InChIInChI=1S/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyHLNPMOXPJPCMLY-HBNTYKKESA-N
XLogP2.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane (CID 24741221) is (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane is CN1[C@H]2CC[C@@H]1[C@@H](c1ccc(Cl)nc1)C2.
What is the InChIKey of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane?
The InChIKey is HLNPMOXPJPCMLY-HBNTYKKESA-N. The full InChI is InChI=1S/C12H15ClN2/c1-15-9-3-4-11(15)10(6-9)8-2-5-12(13)14-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane has a molecular weight of 222.72 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 24741221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).