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

C16H21BrN2O — CID 102682957

IUPAC(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1ccc2c(c1)CC(CN1C[C@@H]3CCCN[C@@H]3C1)O2
InChIInChI=1S/C16H21BrN2O/c17-13-3-4-16-12(6-13)7-14(20-16)9-19-8-11-2-1-5-18-15(11)10-19/h3-4,6,11,14-15,18H,1-2,5,7-10H2/t11-,14?,15+/m0/s1
InChIKeyMWVCDNWPNOQOAE-AXWJTWPOSA-N
MW337.26 g/mol
LogP2.44
Rot. Bonds2

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

(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682957) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682957
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1ccc2c(c1)CC(CN1C[C@@H]3CCCN[C@@H]3C1)O2
InChIInChI=1S/C16H21BrN2O/c17-13-3-4-16-12(6-13)7-14(20-16)9-19-8-11-2-1-5-18-15(11)10-19/h3-4,6,11,14-15,18H,1-2,5,7-10H2/t11-,14?,15+/m0/s1
InChIKeyMWVCDNWPNOQOAE-AXWJTWPOSA-N
XLogP2.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672365
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 66364587
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115300607
1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 66359879
1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128482
6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682101
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
2-(6-bromo-4H-1,3-benzodioxin-2-yl)piperidine
CID 115062678
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682499
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one
CID 106493106

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682957) is (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1ccc2c(c1)CC(CN1C[C@@H]3CCCN[C@@H]3C1)O2.
What is the InChIKey of (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MWVCDNWPNOQOAE-AXWJTWPOSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-13-3-4-16-12(6-13)7-14(20-16)9-19-8-11-2-1-5-18-15(11)10-19/h3-4,6,11,14-15,18H,1-2,5,7-10H2/t11-,14?,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 337.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).