[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone

C18H19N3O3 — CID 155493428

IUPAC[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C18H19N3O3/c22-10-13-16(12-4-2-1-3-5-12)18(13)11-21(9-15(18)23)17(24)14-8-19-6-7-20-14/h1-8,13,15-16,22-23H,9-11H2/t13-,15+,16-,18-/m1/s1
InChIKeyIWWDEGQPEKNFRM-NOVWEMISSA-N
MW325.37 g/mol
LogP0.69
Rot. Bonds3

About [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone

[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone (PubChem CID 155493428) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
PubChem CID155493428
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C18H19N3O3/c22-10-13-16(12-4-2-1-3-5-12)18(13)11-21(9-15(18)23)17(24)14-8-19-6-7-20-14/h1-8,13,15-16,22-23H,9-11H2/t13-,15+,16-,18-/m1/s1
InChIKeyIWWDEGQPEKNFRM-NOVWEMISSA-N
XLogP0.69
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 163306164
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 155508258
[(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
N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
CID 155505868
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 155504883
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
3-(benzimidazol-1-yl)-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 155498539
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
CID 155496543
N-[[(1R,2S,3R,4R)-4-hydroxy-6-(imidazo[1,2-a]pyrimidine-2-carbonyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 162626733

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone (CID 155493428) is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone?
The InChIKey is IWWDEGQPEKNFRM-NOVWEMISSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-10-13-16(12-4-2-1-3-5-12)18(13)11-21(9-15(18)23)17(24)14-8-19-6-7-20-14/h1-8,13,15-16,22-23H,9-11H2/t13-,15+,16-,18-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone?
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone has a molecular weight of 325.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 155493428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).