4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile

C29H30N2O4Si — CID 135061105

IUPAC4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile
SMILESC[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C29H30N2O4Si/c1-29(20-36(2,3)24-12-8-5-9-13-24)26(23-16-14-21(18-30)15-17-23)35-28(34)31(27(29)33)25(19-32)22-10-6-4-7-11-22/h4-17,25-26,32H,19-20H2,1-3H3/t25-,26-,29-/m1/s1
InChIKeyXKKYAZUQJGCOJT-WWPJHQMMSA-N
MW498.66 g/mol
LogP4.93
Rot. Bonds7

About 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile

4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile (PubChem CID 135061105) has the molecular formula C29H30N2O4Si and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile
PubChem CID135061105
Molecular FormulaC29H30N2O4Si
Molecular Weight498.66 g/mol
Exact Mass498.20
IUPAC Name4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile
SMILESC[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C29H30N2O4Si/c1-29(20-36(2,3)24-12-8-5-9-13-24)26(23-16-14-21(18-30)15-17-23)35-28(34)31(27(29)33)25(19-32)22-10-6-4-7-11-22/h4-17,25-26,32H,19-20H2,1-3H3/t25-,26-,29-/m1/s1
InChIKeyXKKYAZUQJGCOJT-WWPJHQMMSA-N
XLogP4.93
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-6-(4-fluorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 102046801
(5R,6R)-6-[3,5-bis(trifluoromethyl)phenyl]-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 135063018
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-6-phenyl-1,3-oxazinane-2,4-dione
CID 49817806
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxy-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046794
(5R,6R)-6-(3,5-ditert-butylphenyl)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 102046799
(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 102477286

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile?
The IUPAC name of 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile (CID 135061105) is 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile.
What is the SMILES notation for 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile?
The canonical SMILES for 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile is C[C@]1(C[Si](C)(C)c2ccccc2)C(=O)N([C@H](CO)c2ccccc2)C(=O)O[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile?
The InChIKey is XKKYAZUQJGCOJT-WWPJHQMMSA-N. The full InChI is InChI=1S/C29H30N2O4Si/c1-29(20-36(2,3)24-12-8-5-9-13-24)26(23-16-14-21(18-30)15-17-23)35-28(34)31(27(29)33)25(19-32)22-10-6-4-7-11-22/h4-17,25-26,32H,19-20H2,1-3H3/t25-,26-,29-/m1/s1.
What are the key properties of 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile?
4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile has a molecular weight of 498.66 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2,4-dioxo-1,3-oxazinan-6-yl]benzonitrile is sourced from PubChem (CID 135061105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).