1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone

C15H20N2O2 — CID 102680439

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C15H20N2O2/c1-10-4-5-14(18)12(7-10)15(19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16,18H,2-3,6,8-9H2,1H3
InChIKeyAUIUIMWLPMPQBR-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.52
Rot. Bonds1

About 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 102680439) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
PubChem CID102680439
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C15H20N2O2/c1-10-4-5-14(18)12(7-10)15(19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16,18H,2-3,6,8-9H2,1H3
InChIKeyAUIUIMWLPMPQBR-UHFFFAOYSA-N
XLogP1.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 43603913
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672306
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,4-dihydroxyphenyl)methanone
CID 102680487
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102679914
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107016098
(2-hydroxy-5-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273196
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
(2-hydroxyphenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60978290
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-difluorophenyl)methanone
CID 102679989
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyl-4-nitrophenyl)methanone
CID 102679895

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone (CID 102680439) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CC3CCCNC3C2)c1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is AUIUIMWLPMPQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-4-5-14(18)12(7-10)15(19)17-8-11-3-2-6-16-13(11)9-17/h4-5,7,11,13,16,18H,2-3,6,8-9H2,1H3.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 260.34 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 102680439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).