6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride

C14H22Cl2N2 — CID 44890942

IUPAC6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
SMILESCl.Cl.c1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H20N2.2ClH/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;;/h1-3,5-6,13-15H,4,7-11H2;2*1H
InChIKeyGZEITIKFRLCEDL-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.71
Rot. Bonds2

About 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride (PubChem CID 44890942) has the molecular formula C14H22Cl2N2 and a molecular weight of 289.25 g/mol. Its IUPAC name is 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride.

Molecular Properties

Compound Name6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
PubChem CID44890942
Molecular FormulaC14H22Cl2N2
Molecular Weight289.25 g/mol
Exact Mass288.12
IUPAC Name6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
SMILESCl.Cl.c1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H20N2.2ClH/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;;/h1-3,5-6,13-15H,4,7-11H2;2*1H
InChIKeyGZEITIKFRLCEDL-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride with MolForge

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Related Compounds

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
6-[[3-(difluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678348
6-[[4-(difluoromethoxy)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678241
(4aS,7aS)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 138042170
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The IUPAC name of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride (CID 44890942) is 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride.
What is the SMILES notation for 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The canonical SMILES for 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride is Cl.Cl.c1ccc(CN2CC3CCCNC3C2)cc1.
What is the InChIKey of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
The InChIKey is GZEITIKFRLCEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.2ClH/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;;/h1-3,5-6,13-15H,4,7-11H2;2*1H.
What are the key properties of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride?
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride has a molecular weight of 289.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride is sourced from PubChem (CID 44890942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).