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

C14H20N2 — CID 11356376

IUPAC6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H20N2/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
InChIKeyAFYZAHZKOFBVLE-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.87
Rot. Bonds2

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

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 11356376) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID11356376
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C14H20N2/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
InChIKeyAFYZAHZKOFBVLE-UHFFFAOYSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(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?
The IUPAC name of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 11356376) is 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(CN2CC3CCCNC3C2)cc1.
What is the InChIKey of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is AFYZAHZKOFBVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/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.
What are the key properties of 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 216.33 g/mol, XLogP of 1.87, 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 is sourced from PubChem (CID 11356376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).