(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

C33H40N2O3Si — CID 67436235

IUPAC(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)OC(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H40N2O3Si/c1-31(2,3)33(26-15-11-9-12-16-26,27-17-13-10-14-18-27)37-28-24-35(30(36)38-32(28,4)5)29-20-19-25(23-34-29)21-22-39(6,7)8/h9-20,23,28H,24H2,1-8H3/t28-/m0/s1
InChIKeyGISNAZDKLRKGOG-NDEPHWFRSA-N
MW540.78 g/mol
LogP7.42
Rot. Bonds5

About (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (PubChem CID 67436235) has the molecular formula C33H40N2O3Si and a molecular weight of 540.78 g/mol. Its IUPAC name is (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
PubChem CID67436235
Molecular FormulaC33H40N2O3Si
Molecular Weight540.78 g/mol
Exact Mass540.28
IUPAC Name(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)OC(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H40N2O3Si/c1-31(2,3)33(26-15-11-9-12-16-26,27-17-13-10-14-18-27)37-28-24-35(30(36)38-32(28,4)5)29-20-19-25(23-34-29)21-22-39(6,7)8/h9-20,23,28H,24H2,1-8H3/t28-/m0/s1
InChIKeyGISNAZDKLRKGOG-NDEPHWFRSA-N
XLogP7.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The IUPAC name of (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (CID 67436235) is (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The canonical SMILES for (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is CC1(C)OC(=O)N(c2ccc(C#C[Si](C)(C)C)cn2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The InChIKey is GISNAZDKLRKGOG-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40N2O3Si/c1-31(2,3)33(26-15-11-9-12-16-26,27-17-13-10-14-18-27)37-28-24-35(30(36)38-32(28,4)5)29-20-19-25(23-34-29)21-22-39(6,7)8/h9-20,23,28H,24H2,1-8H3/t28-/m0/s1.
What are the key properties of (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one has a molecular weight of 540.78 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 67436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).