(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

C10H12IN3 — CID 70162570

IUPAC(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESIc1cncc(N2C[C@H]3C[C@@H]2CN3)c1
InChIInChI=1S/C10H12IN3/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8/h1,3-4,8,10,13H,2,5-6H2/t8-,10-/m1/s1
InChIKeyQCGXGCVFAQDZQG-PSASIEDQSA-N
MW301.13 g/mol
LogP1.24
Rot. Bonds1

About (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70162570) has the molecular formula C10H12IN3 and a molecular weight of 301.13 g/mol. Its IUPAC name is (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70162570
Molecular FormulaC10H12IN3
Molecular Weight301.13 g/mol
Exact Mass301.01
IUPAC Name(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESIc1cncc(N2C[C@H]3C[C@@H]2CN3)c1
InChIInChI=1S/C10H12IN3/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8/h1,3-4,8,10,13H,2,5-6H2/t8-,10-/m1/s1
InChIKeyQCGXGCVFAQDZQG-PSASIEDQSA-N
XLogP1.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (CID 70162570) is (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is Ic1cncc(N2C[C@H]3C[C@@H]2CN3)c1.
What is the InChIKey of (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is QCGXGCVFAQDZQG-PSASIEDQSA-N. The full InChI is InChI=1S/C10H12IN3/c11-7-1-9(4-12-3-7)14-6-8-2-10(14)5-13-8/h1,3-4,8,10,13H,2,5-6H2/t8-,10-/m1/s1.
What are the key properties of (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 301.13 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70162570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).