6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H21BrN2O2 — CID 102682499

IUPAC6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cc2c(cc1CN1CC3CCCNC3C1)OCCO2
InChIInChI=1S/C16H21BrN2O2/c17-13-7-16-15(20-4-5-21-16)6-12(13)9-19-8-11-2-1-3-18-14(11)10-19/h6-7,11,14,18H,1-5,8-10H2
InChIKeyDKQNOTRNAGYKMS-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.40
Rot. Bonds2

About 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682499) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682499
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cc2c(cc1CN1CC3CCCNC3C1)OCCO2
InChIInChI=1S/C16H21BrN2O2/c17-13-7-16-15(20-4-5-21-16)6-12(13)9-19-8-11-2-1-3-18-14(11)10-19/h6-7,11,14,18H,1-5,8-10H2
InChIKeyDKQNOTRNAGYKMS-UHFFFAOYSA-N
XLogP2.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682194
6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678269
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117497267
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346118
1-[(2-bromo-5-chlorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 66156264
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
CID 103887070
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
CID 102678436

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682499) is 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1cc2c(cc1CN1CC3CCCNC3C1)OCCO2.
What is the InChIKey of 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is DKQNOTRNAGYKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-7-16-15(20-4-5-21-16)6-12(13)9-19-8-11-2-1-3-18-14(11)10-19/h6-7,11,14,18H,1-5,8-10H2.
What are the key properties of 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 353.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).