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

C15H22BrN3O — CID 102679383

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCC2CNCC21
InChIInChI=1S/C15H22BrN3O/c1-10(2)19-9-12(16)6-13(19)15(20)18-5-3-4-11-7-17-8-14(11)18/h6,9-11,14,17H,3-5,7-8H2,1-2H3
InChIKeyFBFHBHREAVUTAH-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.66
Rot. Bonds2

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 102679383) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID102679383
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCC2CNCC21
InChIInChI=1S/C15H22BrN3O/c1-10(2)19-9-12(16)6-13(19)15(20)18-5-3-4-11-7-17-8-14(11)18/h6,9-11,14,17H,3-5,7-8H2,1-2H3
InChIKeyFBFHBHREAVUTAH-UHFFFAOYSA-N
XLogP2.66
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102679518
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
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(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
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(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
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1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 64558595
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 43639228
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
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(4-bromo-1-methylpyrrol-2-yl)-(2-cyclopentylpyrrolidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of 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) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone is CC(C)n1cc(Br)cc1C(=O)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is FBFHBHREAVUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-10(2)19-9-12(16)6-13(19)15(20)18-5-3-4-11-7-17-8-14(11)18/h6,9-11,14,17H,3-5,7-8H2,1-2H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 340.27 g/mol, XLogP of 2.66, 2 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-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 102679383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).