2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide

C16H23N3O2 — CID 102678701

IUPAC2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
SMILESNC(=O)COc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C16H23N3O2/c17-16(20)11-21-14-5-3-12(4-6-14)8-19-9-13-2-1-7-18-15(13)10-19/h3-6,13,15,18H,1-2,7-11H2,(H2,17,20)
InChIKeyWQPZOGMEQWRAKL-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.73
Rot. Bonds5

About 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide

2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide (PubChem CID 102678701) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
PubChem CID102678701
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
SMILESNC(=O)COc1ccc(CN2CC3CCCNC3C2)cc1
InChIInChI=1S/C16H23N3O2/c17-16(20)11-21-14-5-3-12(4-6-14)8-19-9-13-2-1-7-18-15(13)10-19/h3-6,13,15,18H,1-2,7-11H2,(H2,17,20)
InChIKeyWQPZOGMEQWRAKL-UHFFFAOYSA-N
XLogP0.73
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide with MolForge

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Related Compounds

6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
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
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 62069126
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide?
The IUPAC name of 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide (CID 102678701) is 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide.
What is the SMILES notation for 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide?
The canonical SMILES for 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide is NC(=O)COc1ccc(CN2CC3CCCNC3C2)cc1.
What is the InChIKey of 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide?
The InChIKey is WQPZOGMEQWRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-16(20)11-21-14-5-3-12(4-6-14)8-19-9-13-2-1-7-18-15(13)10-19/h3-6,13,15,18H,1-2,7-11H2,(H2,17,20).
What are the key properties of 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide?
2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide has a molecular weight of 289.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide is sourced from PubChem (CID 102678701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).