(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C16H19N3O3 — CID 133112625

IUPAC(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C16H19N3O3/c20-13-6-11-8-19(9-12(11)7-14(13)21)16-17-15(22-18-16)10-4-2-1-3-5-10/h1-5,11-14,20-21H,6-9H2/t11-,12+,13-,14-/m1/s1
InChIKeyDCTOSLCGLOPPGZ-XJFOESAGSA-N
MW301.35 g/mol
LogP1.30
Rot. Bonds2

About (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 133112625) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID133112625
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESO[C@@H]1C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C16H19N3O3/c20-13-6-11-8-19(9-12(11)7-14(13)21)16-17-15(22-18-16)10-4-2-1-3-5-10/h1-5,11-14,20-21H,6-9H2/t11-,12+,13-,14-/m1/s1
InChIKeyDCTOSLCGLOPPGZ-XJFOESAGSA-N
XLogP1.30
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172674314
(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
CID 59028714
(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-propan-2-ylpyrrolidin-3-ol
CID 70726722
(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol
CID 155498622
[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70726029
3-[4-(3-methylbutyl)piperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482061
5-phenyl-3-(3-pyrrolidin-1-ylazepan-1-yl)-1,2,4-oxadiazole
CID 133483076
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
2-methyl-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]propanamide
CID 133482694
1-adamantyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 133481703
3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133481509
(3R,4S)-3-methoxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-amine
CID 133121479

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 133112625) is (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is O[C@@H]1C[C@@H]2CN(c3noc(-c4ccccc4)n3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is DCTOSLCGLOPPGZ-XJFOESAGSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-13-6-11-8-19(9-12(11)7-14(13)21)16-17-15(22-18-16)10-4-2-1-3-5-10/h1-5,11-14,20-21H,6-9H2/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 301.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 133112625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).