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

C15H19BrN2O — CID 102679430

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCC3CNCC32)ccc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-7-11(4-5-13(10)16)15(19)18-6-2-3-12-8-17-9-14(12)18/h4-5,7,12,14,17H,2-3,6,8-9H2,1H3
InChIKeyFFJXWKFCSWBCRO-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.58
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone (PubChem CID 102679430) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
PubChem CID102679430
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCC3CNCC32)ccc1Br
InChIInChI=1S/C15H19BrN2O/c1-10-7-11(4-5-13(10)16)15(19)18-6-2-3-12-8-17-9-14(12)18/h4-5,7,12,14,17H,2-3,6,8-9H2,1H3
InChIKeyFFJXWKFCSWBCRO-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
(4-hydroxy-3-methylphenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 107675736
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
CID 102679149
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 102679421
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 102679300
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 43594822

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-3-methylphenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone (CID 102679430) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCCC3CNCC32)ccc1Br.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone?
The InChIKey is FFJXWKFCSWBCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-10-7-11(4-5-13(10)16)15(19)18-6-2-3-12-8-17-9-14(12)18/h4-5,7,12,14,17H,2-3,6,8-9H2,1H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone has a molecular weight of 323.23 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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-3-methylphenyl)methanone is sourced from PubChem (CID 102679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).