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

C17H21BrN2O — CID 102678942

IUPAC(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc2cc(Br)ccc2o1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H21BrN2O/c1-11(20-9-12-3-2-6-19-15(12)10-20)17-8-13-7-14(18)4-5-16(13)21-17/h4-5,7-8,11-12,15,19H,2-3,6,9-10H2,1H3/t11?,12-,15+/m0/s1
InChIKeyBQCUZMMZZCRYTC-WQKBPTQTSA-N
MW349.27 g/mol
LogP3.94
Rot. Bonds2

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

(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678942) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678942
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc2cc(Br)ccc2o1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H21BrN2O/c1-11(20-9-12-3-2-6-19-15(12)10-20)17-8-13-7-14(18)4-5-16(13)21-17/h4-5,7-8,11-12,15,19H,2-3,6,9-10H2,1H3/t11?,12-,15+/m0/s1
InChIKeyBQCUZMMZZCRYTC-WQKBPTQTSA-N
XLogP3.94
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678942) is (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cc2cc(Br)ccc2o1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BQCUZMMZZCRYTC-WQKBPTQTSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-11(20-9-12-3-2-6-19-15(12)10-20)17-8-13-7-14(18)4-5-16(13)21-17/h4-5,7-8,11-12,15,19H,2-3,6,9-10H2,1H3/t11?,12-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 349.27 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).