2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile

C23H27N3O3 — CID 143755433

IUPAC2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@H](CC(C)(C)C#N)OC1=O
InChIInChI=1S/C23H27N3O3/c1-16(26-12-10-20(29-22(26)28)14-23(2,3)15-24)17-5-7-18(8-6-17)19-9-11-25(4)21(27)13-19/h5-9,11,13,16,20H,10,12,14H2,1-4H3/t16-,20-/m0/s1
InChIKeyGZJPQYOUPJXYBW-JXFKEZNVSA-N
MW393.49 g/mol
LogP4.26
Rot. Bonds5

About 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile

2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile (PubChem CID 143755433) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile
PubChem CID143755433
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@H](CC(C)(C)C#N)OC1=O
InChIInChI=1S/C23H27N3O3/c1-16(26-12-10-20(29-22(26)28)14-23(2,3)15-24)17-5-7-18(8-6-17)19-9-11-25(4)21(27)13-19/h5-9,11,13,16,20H,10,12,14H2,1-4H3/t16-,20-/m0/s1
InChIKeyGZJPQYOUPJXYBW-JXFKEZNVSA-N
XLogP4.26
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile (CID 143755433) is 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@H](CC(C)(C)C#N)OC1=O.
What is the InChIKey of 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile?
The InChIKey is GZJPQYOUPJXYBW-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(26-12-10-20(29-22(26)28)14-23(2,3)15-24)17-5-7-18(8-6-17)19-9-11-25(4)21(27)13-19/h5-9,11,13,16,20H,10,12,14H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile?
2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile has a molecular weight of 393.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile is sourced from PubChem (CID 143755433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).