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

C21H23N3O2 — CID 163309725

IUPAC6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)nc(C)c1C#N
InChIInChI=1S/C21H23N3O2/c1-13-8-19(23-14(2)16(13)9-22)24-10-18(26)21(12-24)17(11-25)20(21)15-6-4-3-5-7-15/h3-8,17-18,20,25-26H,10-12H2,1-2H3/t17-,18-,20-,21-/m1/s1
InChIKeyQAGKEPYEQVPATH-VURPSTOHSA-N
MW349.43 g/mol
LogP2.14
Rot. Bonds3

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

6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile (PubChem CID 163309725) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
PubChem CID163309725
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)nc(C)c1C#N
InChIInChI=1S/C21H23N3O2/c1-13-8-19(23-14(2)16(13)9-22)24-10-18(26)21(12-24)17(11-25)20(21)15-6-4-3-5-7-15/h3-8,17-18,20,25-26H,10-12H2,1-2H3/t17-,18-,20-,21-/m1/s1
InChIKeyQAGKEPYEQVPATH-VURPSTOHSA-N
XLogP2.14
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile?
The IUPAC name of 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile (CID 163309725) is 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile is Cc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)nc(C)c1C#N.
What is the InChIKey of 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile?
The InChIKey is QAGKEPYEQVPATH-VURPSTOHSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-8-19(23-14(2)16(13)9-22)24-10-18(26)21(12-24)17(11-25)20(21)15-6-4-3-5-7-15/h3-8,17-18,20,25-26H,10-12H2,1-2H3/t17-,18-,20-,21-/m1/s1.
What are the key properties of 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile?
6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 163309725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).