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

C20H24N2O3 — CID 155502223

IUPAC3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
SMILESCn1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1=O
InChIInChI=1S/C20H24N2O3/c1-21-9-5-8-15(19(21)25)10-22-11-17(24)20(13-22)16(12-23)18(20)14-6-3-2-4-7-14/h2-9,16-18,23-24H,10-13H2,1H3/t16-,17+,18-,20-/m1/s1
InChIKeyQFKQMVAEGPWJJG-AJYBTWMASA-N
MW340.42 g/mol
LogP0.95
Rot. Bonds4

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

3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one (PubChem CID 155502223) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
PubChem CID155502223
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
SMILESCn1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1=O
InChIInChI=1S/C20H24N2O3/c1-21-9-5-8-15(19(21)25)10-22-11-17(24)20(13-22)16(12-23)18(20)14-6-3-2-4-7-14/h2-9,16-18,23-24H,10-13H2,1H3/t16-,17+,18-,20-/m1/s1
InChIKeyQFKQMVAEGPWJJG-AJYBTWMASA-N
XLogP0.95
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one (CID 155502223) is 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one is Cn1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1=O.
What is the InChIKey of 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is QFKQMVAEGPWJJG-AJYBTWMASA-N. The full InChI is InChI=1S/C20H24N2O3/c1-21-9-5-8-15(19(21)25)10-22-11-17(24)20(13-22)16(12-23)18(20)14-6-3-2-4-7-14/h2-9,16-18,23-24H,10-13H2,1H3/t16-,17+,18-,20-/m1/s1.
What are the key properties of 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one?
3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 340.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 155502223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).