(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H16BrN3 — CID 102683974

IUPAC(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H16BrN3/c13-10-4-2-6-15-12(10)16-7-9-3-1-5-14-11(9)8-16/h2,4,6,9,11,14H,1,3,5,7-8H2/t9-,11+/m0/s1
InChIKeyVTKFSKNNWOQAJZ-GXSJLCMTSA-N
MW282.18 g/mol
LogP2.03
Rot. Bonds1

About (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683974) has the molecular formula C12H16BrN3 and a molecular weight of 282.18 g/mol. Its IUPAC name is (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683974
Molecular FormulaC12H16BrN3
Molecular Weight282.18 g/mol
Exact Mass281.05
IUPAC Name(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H16BrN3/c13-10-4-2-6-15-12(10)16-7-9-3-1-5-14-11(9)8-16/h2,4,6,9,11,14H,1,3,5,7-8H2/t9-,11+/m0/s1
InChIKeyVTKFSKNNWOQAJZ-GXSJLCMTSA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683963
6-(3,5-dibromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683333
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
1-(3-bromo-2-pyridinyl)-3-methylpiperazine
CID 62478564
3-chloro-2-(4-pyrrolidin-2-ylpiperidin-1-yl)pyridine
CID 63257582
3-bromo-2-pyrrolidin-1-ylpyridine
CID 46739525
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
1-[1-(3-bromo-2-pyridinyl)azetidin-3-yl]piperazine
CID 66196786
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
CID 102683989
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 159096161
3-bromo-2-(4-methoxypiperidin-1-yl)pyridine
CID 61375060

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683974) is (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1cccnc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VTKFSKNNWOQAJZ-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H16BrN3/c13-10-4-2-6-15-12(10)16-7-9-3-1-5-14-11(9)8-16/h2,4,6,9,11,14H,1,3,5,7-8H2/t9-,11+/m0/s1.
What are the key properties of (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 282.18 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).