(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C16H16ClN3 — CID 122186927

IUPAC(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESClc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIInChI=1S/C16H16ClN3/c17-16-6-10(3-4-19-16)11-5-12(9-18-8-11)14-7-13-1-2-15(14)20-13/h3-6,8-9,13-15,20H,1-2,7H2/t13-,14-,15-/m1/s1
InChIKeySDONYPAESJRRLK-RBSFLKMASA-N
MW285.78 g/mol
LogP3.40
Rot. Bonds2

About (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 122186927) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID122186927
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESClc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIInChI=1S/C16H16ClN3/c17-16-6-10(3-4-19-16)11-5-12(9-18-8-11)14-7-13-1-2-15(14)20-13/h3-6,8-9,13-15,20H,1-2,7H2/t13-,14-,15-/m1/s1
InChIKeySDONYPAESJRRLK-RBSFLKMASA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 122186927) is (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1.
What is the InChIKey of (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is SDONYPAESJRRLK-RBSFLKMASA-N. The full InChI is InChI=1S/C16H16ClN3/c17-16-6-10(3-4-19-16)11-5-12(9-18-8-11)14-7-13-1-2-15(14)20-13/h3-6,8-9,13-15,20H,1-2,7H2/t13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
(1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 285.78 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122186927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).