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

C12H17BrN2S — CID 102678151

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1ccc(CN2CCCC3CNCC32)s1
InChIInChI=1S/C12H17BrN2S/c13-12-4-3-10(16-12)8-15-5-1-2-9-6-14-7-11(9)15/h3-4,9,11,14H,1-2,5-8H2
InChIKeyRFPSHRYOSKUHOY-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.69
Rot. Bonds2

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

1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678151) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678151
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1ccc(CN2CCCC3CNCC32)s1
InChIInChI=1S/C12H17BrN2S/c13-12-4-3-10(16-12)8-15-5-1-2-9-6-14-7-11(9)15/h3-4,9,11,14H,1-2,5-8H2
InChIKeyRFPSHRYOSKUHOY-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273179
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927224
4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 48542146
N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 62581813
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681551
2-(2-bromoethyl)-1-[(5-bromothiophen-2-yl)methyl]piperidine
CID 80671588
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677898
1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678031
1-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47424733

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678151) is 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1ccc(CN2CCCC3CNCC32)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is RFPSHRYOSKUHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c13-12-4-3-10(16-12)8-15-5-1-2-9-6-14-7-11(9)15/h3-4,9,11,14H,1-2,5-8H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 301.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).