4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile

C25H32N4O3Si — CID 150727167

IUPAC4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(-c2ccc(C#N)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C25H32N4O3Si/c1-24(2,3)33(4,5)32-12-6-7-20-14-29(21-10-8-19(13-26)9-11-21)23(30)22(27-20)28-15-25(16-28)17-31-18-25/h6-11,14H,12,15-18H2,1-5H3/b7-6+
InChIKeyJRBLSGJLJDCMAS-VOTSOKGWSA-N
MW464.64 g/mol
LogP3.98
Rot. Bonds6

About 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile

4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile (PubChem CID 150727167) has the molecular formula C25H32N4O3Si and a molecular weight of 464.64 g/mol. Its IUPAC name is 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile
PubChem CID150727167
Molecular FormulaC25H32N4O3Si
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OC/C=C/c1cn(-c2ccc(C#N)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C25H32N4O3Si/c1-24(2,3)33(4,5)32-12-6-7-20-14-29(21-10-8-19(13-26)9-11-21)23(30)22(27-20)28-15-25(16-28)17-31-18-25/h6-11,14H,12,15-18H2,1-5H3/b7-6+
InChIKeyJRBLSGJLJDCMAS-VOTSOKGWSA-N
XLogP3.98
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile (CID 150727167) is 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile is CC(C)(C)[Si](C)(C)OC/C=C/c1cn(-c2ccc(C#N)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile?
The InChIKey is JRBLSGJLJDCMAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H32N4O3Si/c1-24(2,3)33(4,5)32-12-6-7-20-14-29(21-10-8-19(13-26)9-11-21)23(30)22(27-20)28-15-25(16-28)17-31-18-25/h6-11,14H,12,15-18H2,1-5H3/b7-6+.
What are the key properties of 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile?
4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile has a molecular weight of 464.64 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxopyrazin-1-yl]benzonitrile is sourced from PubChem (CID 150727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).