(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C20H24N2O2 — CID 56882860

IUPAC(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(-c4ccccn4)c3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C20H24N2O2/c23-19-9-16-12-22(13-17(16)10-20(19)24)11-14-4-3-5-15(8-14)18-6-1-2-7-21-18/h1-8,16-17,19-20,23-24H,9-13H2/t16-,17+,19+,20-
InChIKeyBECTWWWQKHYPSU-KJWXAFIESA-N
MW324.42 g/mol
LogP2.31
Rot. Bonds3

About (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 56882860) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID56882860
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(-c4ccccn4)c3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C20H24N2O2/c23-19-9-16-12-22(13-17(16)10-20(19)24)11-14-4-3-5-15(8-14)18-6-1-2-7-21-18/h1-8,16-17,19-20,23-24H,9-13H2/t16-,17+,19+,20-
InChIKeyBECTWWWQKHYPSU-KJWXAFIESA-N
XLogP2.31
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
CID 95189473
(2S)-4-[(3-pyridin-2-ylphenyl)methyl]morpholine-2-carboxylic acid
CID 95866693
3-[1-[(3-pyridin-2-ylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 146137457
2-[(2R)-1-[(3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 95714571
4-amino-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-3-ol
CID 141047343
2-[(3-pyridin-2-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907330
2-[methyl-[[4-[(3-pyridin-2-ylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043791
2-benzyl-5-(6-pyridin-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 91812123
2-(3-pyridin-2-ylphenyl)ethanamine
CID 39226476
2-[(3-pyridin-2-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908518
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 56882860) is (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is O[C@@H]1C[C@H]2CN(Cc3cccc(-c4ccccn4)c3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is BECTWWWQKHYPSU-KJWXAFIESA-N. The full InChI is InChI=1S/C20H24N2O2/c23-19-9-16-12-22(13-17(16)10-20(19)24)11-14-4-3-5-15(8-14)18-6-1-2-7-21-18/h1-8,16-17,19-20,23-24H,9-13H2/t16-,17+,19+,20-.
What are the key properties of (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 324.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 56882860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).