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

C16H22N2O2 — CID 102679982

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-14-6-4-12(5-7-14)9-16(19)18-10-13-3-2-8-17-15(13)11-18/h4-7,13,15,17H,2-3,8-11H2,1H3/t13-,15+/m0/s1
InChIKeyKGZGFKOGNRBYCM-DZGCQCFKSA-N
MW274.36 g/mol
LogP1.45
Rot. Bonds3

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

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 102679982) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID102679982
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-14-6-4-12(5-7-14)9-16(19)18-10-13-3-2-8-17-15(13)11-18/h4-7,13,15,17H,2-3,8-11H2,1H3/t13-,15+/m0/s1
InChIKeyKGZGFKOGNRBYCM-DZGCQCFKSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
CID 102680281
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
CID 102680141
1-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 84579645

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone (CID 102679982) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is KGZGFKOGNRBYCM-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-14-6-4-12(5-7-14)9-16(19)18-10-13-3-2-8-17-15(13)11-18/h4-7,13,15,17H,2-3,8-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 102679982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).