6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H26N2O — CID 102678584

IUPAC6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCCOc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C17H26N2O/c1-2-10-20-16-7-5-14(6-8-16)11-19-12-15-4-3-9-18-17(15)13-19/h5-8,15,17-18H,2-4,9-13H2,1H3
InChIKeyXWKYFYJVQLQXCK-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.66
Rot. Bonds5

About 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678584) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678584
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCCOc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C17H26N2O/c1-2-10-20-16-7-5-14(6-8-16)11-19-12-15-4-3-9-18-17(15)13-19/h5-8,15,17-18H,2-4,9-13H2,1H3
InChIKeyXWKYFYJVQLQXCK-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
CID 102678701
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-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
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
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678451
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641

Frequently Asked Questions

What is the IUPAC name of 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678584) is 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCCOc1ccc(CN2CC3CCCNC3C2)cc1.
What is the InChIKey of 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is XWKYFYJVQLQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-10-20-16-7-5-14(6-8-16)11-19-12-15-4-3-9-18-17(15)13-19/h5-8,15,17-18H,2-4,9-13H2,1H3.
What are the key properties of 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 274.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).