1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone

C21H25N3O2 — CID 138057060

IUPAC1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone
SMILESO=C(Cc1ccccc1OCc1ccncc1)N1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H25N3O2/c25-21(24-11-3-5-18-13-23-14-19(18)24)12-17-4-1-2-6-20(17)26-15-16-7-9-22-10-8-16/h1-2,4,6-10,18-19,23H,3,5,11-15H2/t18-,19+/m0/s1
InChIKeyMBXGIXHFKCKNKE-RBUKOAKNSA-N
MW351.45 g/mol
LogP2.41
Rot. Bonds5

About 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone

1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone (PubChem CID 138057060) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone
PubChem CID138057060
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone
SMILESO=C(Cc1ccccc1OCc1ccncc1)N1CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H25N3O2/c25-21(24-11-3-5-18-13-23-14-19(18)24)12-17-4-1-2-6-20(17)26-15-16-7-9-22-10-8-16/h1-2,4,6-10,18-19,23H,3,5,11-15H2/t18-,19+/m0/s1
InChIKeyMBXGIXHFKCKNKE-RBUKOAKNSA-N
XLogP2.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone with MolForge

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Related Compounds

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CID 43594824
1-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
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1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
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1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893464
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone (CID 138057060) is 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone is O=C(Cc1ccccc1OCc1ccncc1)N1CCC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone?
The InChIKey is MBXGIXHFKCKNKE-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(24-11-3-5-18-13-23-14-19(18)24)12-17-4-1-2-6-20(17)26-15-16-7-9-22-10-8-16/h1-2,4,6-10,18-19,23H,3,5,11-15H2/t18-,19+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone?
1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone has a molecular weight of 351.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 138057060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).