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

C16H17N3 — CID 122186930

IUPAC(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESc1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIInChI=1S/C16H17N3/c1-2-11(8-17-5-1)12-6-13(10-18-9-12)15-7-14-3-4-16(15)19-14/h1-2,5-6,8-10,14-16,19H,3-4,7H2/t14-,15-,16-/m1/s1
InChIKeyKPVBKZCVLOWIBI-BZUAXINKSA-N
MW251.33 g/mol
LogP2.75
Rot. Bonds2

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

(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 122186930) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID122186930
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESc1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIInChI=1S/C16H17N3/c1-2-11(8-17-5-1)12-6-13(10-18-9-12)15-7-14-3-4-16(15)19-14/h1-2,5-6,8-10,14-16,19H,3-4,7H2/t14-,15-,16-/m1/s1
InChIKeyKPVBKZCVLOWIBI-BZUAXINKSA-N
XLogP2.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 122186930) is (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1.
What is the InChIKey of (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is KPVBKZCVLOWIBI-BZUAXINKSA-N. The full InChI is InChI=1S/C16H17N3/c1-2-11(8-17-5-1)12-6-13(10-18-9-12)15-7-14-3-4-16(15)19-14/h1-2,5-6,8-10,14-16,19H,3-4,7H2/t14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
(1R,2R,4R)-2-(5-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 251.33 g/mol, XLogP of 2.75, 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-pyridin-3-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 122186930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).