tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate

C27H46N4O6Si2 — CID 156862561

IUPACtert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C#CCCO[Si](C)(C)C(C)(C)C)c1cnc2c(n1)N(COCC[Si](C)(C)C)C(=O)CO2
InChIInChI=1S/C27H46N4O6Si2/c1-26(2,3)37-25(33)30(14-12-13-15-36-39(10,11)27(4,5)6)21-18-28-24-23(29-21)31(22(32)19-35-24)20-34-16-17-38(7,8)9/h18H,13,15-17,19-20H2,1-11H3
InChIKeyZFLIGLVXXRFCDY-UHFFFAOYSA-N
MW578.86 g/mol
LogP5.63
Rot. Bonds9

About tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate

tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate (PubChem CID 156862561) has the molecular formula C27H46N4O6Si2 and a molecular weight of 578.86 g/mol. Its IUPAC name is tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate
PubChem CID156862561
Molecular FormulaC27H46N4O6Si2
Molecular Weight578.86 g/mol
Exact Mass578.30
IUPAC Nametert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C#CCCO[Si](C)(C)C(C)(C)C)c1cnc2c(n1)N(COCC[Si](C)(C)C)C(=O)CO2
InChIInChI=1S/C27H46N4O6Si2/c1-26(2,3)37-25(33)30(14-12-13-15-36-39(10,11)27(4,5)6)21-18-28-24-23(29-21)31(22(32)19-35-24)20-34-16-17-38(7,8)9/h18H,13,15-17,19-20H2,1-11H3
InChIKeyZFLIGLVXXRFCDY-UHFFFAOYSA-N
XLogP5.63
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 167514482
CID 167514482
6-[5-(2-aminoethyl)-2-hydroxy-2H-1,3,4-oxadiazol-3-yl]-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-3-one
CID 174067376
6-(2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl)-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-3-one
CID 156862436
tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 167514932
5-bromo-1-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[2,3-b]pyridin-2-one
CID 66779522
2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile
CID 156862807
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxy-1,4-benzoxazin-3-one
CID 66774191
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
(5-bromo-5,5-difluoropent-3-ynoxy)-tert-butyl-dimethylsilane
CID 15222237
tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate
CID 163251656
tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462124
tert-butyl-[(Z)-6-chlorohex-5-en-3-ynoxy]-dimethylsilane
CID 11021150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate (CID 156862561) is tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate is CC(C)(C)OC(=O)N(C#CCCO[Si](C)(C)C(C)(C)C)c1cnc2c(n1)N(COCC[Si](C)(C)C)C(=O)CO2.
What is the InChIKey of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate?
The InChIKey is ZFLIGLVXXRFCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O6Si2/c1-26(2,3)37-25(33)30(14-12-13-15-36-39(10,11)27(4,5)6)21-18-28-24-23(29-21)31(22(32)19-35-24)20-34-16-17-38(7,8)9/h18H,13,15-17,19-20H2,1-11H3.
What are the key properties of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate?
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate has a molecular weight of 578.86 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate is sourced from PubChem (CID 156862561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).