(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

C10H12BrN3 — CID 12016225

IUPAC(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C10H12BrN3/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-/m0/s1
InChIKeyHSOLSMYRWLJLEZ-WPRPVWTQSA-N
MW254.13 g/mol
LogP1.39
Rot. Bonds1

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

(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 12016225) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID12016225
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C10H12BrN3/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-/m0/s1
InChIKeyHSOLSMYRWLJLEZ-WPRPVWTQSA-N
XLogP1.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[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

(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
CID 87768769
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
(NZ)-N-[[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]methylidene]hydroxylamine
CID 87829261
(1R,4R)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
CID 16748111
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 12016228
(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 71173369
2-(5-bromo-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 71996709
(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 10330958
4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
CID 129406378
(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 15813434
(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70813610
(1R,4R)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 146364499

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (CID 12016225) is (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is Brc1cncc(N2C[C@@H]3C[C@H]2CN3)c1.
What is the InChIKey of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HSOLSMYRWLJLEZ-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H12BrN3/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-/m0/s1.
What are the key properties of (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 254.13 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 12016225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).