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

C11H15BrN4 — CID 102683732

IUPAC(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C11H15BrN4/c12-9-4-14-11(15-5-9)16-6-8-2-1-3-13-10(8)7-16/h4-5,8,10,13H,1-3,6-7H2/t8-,10+/m0/s1
InChIKeyBKAOUUATSXBIFC-WCBMZHEXSA-N
MW283.17 g/mol
LogP1.43
Rot. Bonds1

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

(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683732) has the molecular formula C11H15BrN4 and a molecular weight of 283.17 g/mol. Its IUPAC name is (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683732
Molecular FormulaC11H15BrN4
Molecular Weight283.17 g/mol
Exact Mass282.05
IUPAC Name(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C11H15BrN4/c12-9-4-14-11(15-5-9)16-6-8-2-1-3-13-10(8)7-16/h4-5,8,10,13H,1-3,6-7H2/t8-,10+/m0/s1
InChIKeyBKAOUUATSXBIFC-WCBMZHEXSA-N
XLogP1.43
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683732) is (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)nc1.
What is the InChIKey of (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BKAOUUATSXBIFC-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H15BrN4/c12-9-4-14-11(15-5-9)16-6-8-2-1-3-13-10(8)7-16/h4-5,8,10,13H,1-3,6-7H2/t8-,10+/m0/s1.
What are the key properties of (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 283.17 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).