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

C12H15BrN2O2 — CID 68601440

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)N1CC2CCCNC2C1
InChIInChI=1S/C12H15BrN2O2/c13-9-3-5-17-11(9)12(16)15-6-8-2-1-4-14-10(8)7-15/h3,5,8,10,14H,1-2,4,6-7H2
InChIKeyYBRUJQBDMZJNAD-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.87
Rot. Bonds1

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

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone (PubChem CID 68601440) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone
PubChem CID68601440
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone
SMILESO=C(c1occc1Br)N1CC2CCCNC2C1
InChIInChI=1S/C12H15BrN2O2/c13-9-3-5-17-11(9)12(16)15-6-8-2-1-4-14-10(8)7-15/h3,5,8,10,14H,1-2,4,6-7H2
InChIKeyYBRUJQBDMZJNAD-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

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-chlorofuran-2-yl)methanone
CID 68601192
(3-bromofuran-2-yl)-(2,7-diazabicyclo[4.2.0]octan-7-yl)methanone
CID 25073238
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-chlorofuran-3-yl)methanone
CID 106688634
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
CID 102680141
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 71493996
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
CID 102679582
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 43603970

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone (CID 68601440) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone is O=C(c1occc1Br)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone?
The InChIKey is YBRUJQBDMZJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-9-3-5-17-11(9)12(16)15-6-8-2-1-4-14-10(8)7-15/h3,5,8,10,14H,1-2,4,6-7H2.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-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 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone is sourced from PubChem (CID 68601440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).