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

C15H20BrN3O — CID 102679518

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCCC2CNCC21
InChIInChI=1S/C15H20BrN3O/c16-11-6-13(19(9-11)12-3-4-12)15(20)18-5-1-2-10-7-17-8-14(10)18/h6,9-10,12,14,17H,1-5,7-8H2
InChIKeyOOWSLQAWSLWSLO-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.41
Rot. Bonds2

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone (PubChem CID 102679518) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone
PubChem CID102679518
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCCC2CNCC21
InChIInChI=1S/C15H20BrN3O/c16-11-6-13(19(9-11)12-3-4-12)15(20)18-5-1-2-10-7-17-8-14(10)18/h6,9-10,12,14,17H,1-5,7-8H2
InChIKeyOOWSLQAWSLWSLO-UHFFFAOYSA-N
XLogP2.41
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 43594773
(2R)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922359
(4-bromo-1-cyclopropylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone
CID 62674187
(2S)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 66264683
(2R)-1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 79034455
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 102679300
(4-bromo-1-methylpyrrol-2-yl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 61244728
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68600468
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
N-(azetidin-3-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 66187704
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028

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-cyclopropylpyrrol-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-cyclopropylpyrrol-2-yl)methanone (CID 102679518) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-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-cyclopropylpyrrol-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-cyclopropylpyrrol-2-yl)methanone is O=C(c1cc(Br)cn1C1CC1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone?
The InChIKey is OOWSLQAWSLWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c16-11-6-13(19(9-11)12-3-4-12)15(20)18-5-1-2-10-7-17-8-14(10)18/h6,9-10,12,14,17H,1-5,7-8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-cyclopropylpyrrol-2-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 2.41, 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-cyclopropylpyrrol-2-yl)methanone is sourced from PubChem (CID 102679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).