2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone

C12H15BrN2O2 — CID 68600468

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCCC2CNCC21
InChIInChI=1S/C12H15BrN2O2/c13-11-4-3-10(17-11)12(16)15-5-1-2-8-6-14-7-9(8)15/h3-4,8-9,14H,1-2,5-7H2
InChIKeyWVAPZLQTCCFIKY-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.87
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone (PubChem CID 68600468) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
PubChem CID68600468
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCCC2CNCC21
InChIInChI=1S/C12H15BrN2O2/c13-11-4-3-10(17-11)12(16)15-5-1-2-8-6-14-7-9(8)15/h3-4,8-9,14H,1-2,5-7H2
InChIKeyWVAPZLQTCCFIKY-UHFFFAOYSA-N
XLogP1.87
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68604035
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 102679300
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
CID 102679383

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone (CID 68600468) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone?
The InChIKey is WVAPZLQTCCFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-11-4-3-10(17-11)12(16)15-5-1-2-8-6-14-7-9(8)15/h3-4,8-9,14H,1-2,5-7H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone has a molecular weight of 299.17 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 68600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).