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

C15H20N2O2 — CID 102679914

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1O
InChIInChI=1S/C15H20N2O2/c1-10-4-2-6-12(14(10)18)15(19)17-8-11-5-3-7-16-13(11)9-17/h2,4,6,11,13,16,18H,3,5,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyXYQJWMVKJOPNNF-WCQYABFASA-N
MW260.34 g/mol
LogP1.52
Rot. Bonds1

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 102679914) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID102679914
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1O
InChIInChI=1S/C15H20N2O2/c1-10-4-2-6-12(14(10)18)15(19)17-8-11-5-3-7-16-13(11)9-17/h2,4,6,11,13,16,18H,3,5,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyXYQJWMVKJOPNNF-WCQYABFASA-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

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

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Related Compounds

[(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-iodophenyl)methanone
CID 102680344
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 74233521
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,6-dimethoxyphenyl)methanone
CID 102680141
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-nitrophenyl)methanone
CID 102679816
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyl-4-nitrophenyl)methanone
CID 102679895
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 102679914) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone is Cc1cccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)c1O.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is XYQJWMVKJOPNNF-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-4-2-6-12(14(10)18)15(19)17-8-11-5-3-7-16-13(11)9-17/h2,4,6,11,13,16,18H,3,5,7-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-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 [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 102679914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).