[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate

C25H28N4O4SSi — CID 58266353

IUPAC[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C25H28N4O4SSi/c1-34(30,31)33-16-18-5-7-19(8-6-18)20-11-23-22-12-21(13-26)27-15-24(22)29(25(23)28-14-20)17-32-9-10-35(2,3)4/h5-8,11-12,14-15H,9-10,16-17H2,1-4H3
InChIKeyOCWOYWRMHKTYLT-UHFFFAOYSA-N
MW508.68 g/mol
LogP4.91
Rot. Bonds9

About [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate

[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate (PubChem CID 58266353) has the molecular formula C25H28N4O4SSi and a molecular weight of 508.68 g/mol. Its IUPAC name is [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate
PubChem CID58266353
Molecular FormulaC25H28N4O4SSi
Molecular Weight508.68 g/mol
Exact Mass508.16
IUPAC Name[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C25H28N4O4SSi/c1-34(30,31)33-16-18-5-7-19(8-6-18)20-11-23-22-12-21(13-26)27-15-24(22)29(25(23)28-14-20)17-32-9-10-35(2,3)4/h5-8,11-12,14-15H,9-10,16-17H2,1-4H3
InChIKeyOCWOYWRMHKTYLT-UHFFFAOYSA-N
XLogP4.91
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate (CID 58266353) is [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(COS(C)(=O)=O)cc3)cnc21.
What is the InChIKey of [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate?
The InChIKey is OCWOYWRMHKTYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4SSi/c1-34(30,31)33-16-18-5-7-19(8-6-18)20-11-23-22-12-21(13-26)27-15-24(22)29(25(23)28-14-20)17-32-9-10-35(2,3)4/h5-8,11-12,14-15H,9-10,16-17H2,1-4H3.
What are the key properties of [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate?
[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate has a molecular weight of 508.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 58266353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).