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

C15H20N2O2 — CID 102679881

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H20N2O2/c18-14-6-2-1-4-11(14)8-15(19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16,18H,3,5,7-10H2/t12-,13+/m0/s1
InChIKeyQSZJRFNEHONQIU-QWHCGFSZSA-N
MW260.34 g/mol
LogP1.15
Rot. Bonds2

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

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 102679881) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 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-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
PubChem CID102679881
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H20N2O2/c18-14-6-2-1-4-11(14)8-15(19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16,18H,3,5,7-10H2/t12-,13+/m0/s1
InChIKeyQSZJRFNEHONQIU-QWHCGFSZSA-N
XLogP1.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
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-(4-methoxyphenyl)ethanone
CID 102679982
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]propan-1-one
CID 102679674
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(benzotriazol-2-yl)ethanone
CID 122562594
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127326
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
CID 102679631
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487

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-(2-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone (CID 102679881) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)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-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone is O=C(Cc1ccccc1O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone?
The InChIKey is QSZJRFNEHONQIU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-14-6-2-1-4-11(14)8-15(19)17-9-12-5-3-7-16-13(12)10-17/h1-2,4,6,12-13,16,18H,3,5,7-10H2/t12-,13+/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-(2-hydroxyphenyl)ethanone?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 260.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 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-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 102679881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).