(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol

C21H21N3O3 — CID 155498622

IUPAC(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(c1noc(-c3ccccc3)n1)C[C@@H]2O
InChIInChI=1S/C21H21N3O3/c25-12-16-18(14-7-3-1-4-8-14)21(16)13-24(11-17(21)26)20-22-19(27-23-20)15-9-5-2-6-10-15/h1-10,16-18,25-26H,11-13H2/t16-,17+,18-,21-/m1/s1
InChIKeyWDUHXXRHQZGJIZ-BMQTXXJKSA-N
MW363.42 g/mol
LogP2.31
Rot. Bonds4

About (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155498622) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol
PubChem CID155498622
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(c1noc(-c3ccccc3)n1)C[C@@H]2O
InChIInChI=1S/C21H21N3O3/c25-12-16-18(14-7-3-1-4-8-14)21(16)13-24(11-17(21)26)20-22-19(27-23-20)15-9-5-2-6-10-15/h1-10,16-18,25-26H,11-13H2/t16-,17+,18-,21-/m1/s1
InChIKeyWDUHXXRHQZGJIZ-BMQTXXJKSA-N
XLogP2.31
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol with MolForge

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Related Compounds

(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
(3R,4R)-4-methyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-propan-2-ylpyrrolidin-3-ol
CID 70726722
[(3R,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70726029
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 155507067
(1R,2S,3R,4S)-1-(hydroxymethyl)-2-phenyl-6-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-6-azaspiro[2.4]heptan-4-ol
CID 155509933
2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 155497021
(3R,4R)-3-benzyl-4-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-3-carboxylic acid
CID 163309435
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155494325
(1R,2S,3R,4S)-1-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]-2-phenyl-6-pyrimidin-2-yl-6-azaspiro[2.4]heptan-4-ol
CID 163319120
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (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) is (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol is OC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(c1noc(-c3ccccc3)n1)C[C@@H]2O.
What is the InChIKey of (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is WDUHXXRHQZGJIZ-BMQTXXJKSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-12-16-18(14-7-3-1-4-8-14)21(16)13-24(11-17(21)26)20-22-19(27-23-20)15-9-5-2-6-10-15/h1-10,16-18,25-26H,11-13H2/t16-,17+,18-,21-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 363.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).