2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one

C41H45N2O4PSi — CID 132916441

IUPAC2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(C(NP(=O)(c2ccccc2)c2ccccc2)C(O[Si](C)(C)c2ccccc2)(C(=O)N2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C41H45N2O4PSi/c1-46-35-29-27-33(28-30-35)39(42-48(45,36-21-11-5-12-22-36)37-23-13-6-14-24-37)41(34-19-9-4-10-20-34,40(44)43-31-17-8-18-32-43)47-49(2,3)38-25-15-7-16-26-38/h4-7,9-16,19-30,39H,8,17-18,31-32H2,1-3H3,(H,42,45)
InChIKeyZPEAUHSGDYJQTB-UHFFFAOYSA-N
MW688.88 g/mol
LogP7.29
Rot. Bonds12

About 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one

2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one (PubChem CID 132916441) has the molecular formula C41H45N2O4PSi and a molecular weight of 688.88 g/mol. Its IUPAC name is 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one
PubChem CID132916441
Molecular FormulaC41H45N2O4PSi
Molecular Weight688.88 g/mol
Exact Mass688.29
IUPAC Name2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(C(NP(=O)(c2ccccc2)c2ccccc2)C(O[Si](C)(C)c2ccccc2)(C(=O)N2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C41H45N2O4PSi/c1-46-35-29-27-33(28-30-35)39(42-48(45,36-21-11-5-12-22-36)37-23-13-6-14-24-37)41(34-19-9-4-10-20-34,40(44)43-31-17-8-18-32-43)47-49(2,3)38-25-15-7-16-26-38/h4-7,9-16,19-30,39H,8,17-18,31-32H2,1-3H3,(H,42,45)
InChIKeyZPEAUHSGDYJQTB-UHFFFAOYSA-N
XLogP7.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate
CID 139186757
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
4-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]benzamide
CID 110286844
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
CID 122369831
N-(4-methoxyphenyl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36919810
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
1-[[furan-2-yl-(4-methoxyphenyl)methyl]carbamoyl]piperidine-3-carboxylic acid
CID 122017027
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 8987900

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one (CID 132916441) is 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one is COc1ccc(C(NP(=O)(c2ccccc2)c2ccccc2)C(O[Si](C)(C)c2ccccc2)(C(=O)N2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is ZPEAUHSGDYJQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N2O4PSi/c1-46-35-29-27-33(28-30-35)39(42-48(45,36-21-11-5-12-22-36)37-23-13-6-14-24-37)41(34-19-9-4-10-20-34,40(44)43-31-17-8-18-32-43)47-49(2,3)38-25-15-7-16-26-38/h4-7,9-16,19-30,39H,8,17-18,31-32H2,1-3H3,(H,42,45).
What are the key properties of 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one?
2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 688.88 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 132916441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).