O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate

C35H39N7O2SSi — CID 123685560

IUPACO-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCC4CC(OC(=S)n4cccn4)C5)cc3)cnc21
InChIInChI=1S/C35H39N7O2SSi/c1-46(2,3)14-13-43-23-41-33-21-37-27(19-36)16-31(33)32-15-26(20-38-34(32)41)25-7-5-24(6-8-25)22-40-28-9-10-29(40)18-30(17-28)44-35(45)42-12-4-11-39-42/h4-8,11-12,15-16,20-21,28-30H,9-10,13-14,17-18,22-23H2,1-3H3
InChIKeyQYGBUFIVVAMFIP-UHFFFAOYSA-N
MW649.90 g/mol
LogP6.98
Rot. Bonds9

About O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate

O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate (PubChem CID 123685560) has the molecular formula C35H39N7O2SSi and a molecular weight of 649.90 g/mol. Its IUPAC name is O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate.

Molecular Properties

Compound NameO-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate
PubChem CID123685560
Molecular FormulaC35H39N7O2SSi
Molecular Weight649.90 g/mol
Exact Mass649.27
IUPAC NameO-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCC4CC(OC(=S)n4cccn4)C5)cc3)cnc21
InChIInChI=1S/C35H39N7O2SSi/c1-46(2,3)14-13-43-23-41-33-21-37-27(19-36)16-31(33)32-15-26(20-38-34(32)41)25-7-5-24(6-8-25)22-40-28-9-10-29(40)18-30(17-28)44-35(45)42-12-4-11-39-42/h4-8,11-12,15-16,20-21,28-30H,9-10,13-14,17-18,22-23H2,1-3H3
InChIKeyQYGBUFIVVAMFIP-UHFFFAOYSA-N
XLogP6.98
TPSA94.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate?
The IUPAC name of O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate (CID 123685560) is O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate.
What is the SMILES notation for O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate?
The canonical SMILES for O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCC4CC(OC(=S)n4cccn4)C5)cc3)cnc21.
What is the InChIKey of O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate?
The InChIKey is QYGBUFIVVAMFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2SSi/c1-46(2,3)14-13-43-23-41-33-21-37-27(19-36)16-31(33)32-15-26(20-38-34(32)41)25-7-5-24(6-8-25)22-40-28-9-10-29(40)18-30(17-28)44-35(45)42-12-4-11-39-42/h4-8,11-12,15-16,20-21,28-30H,9-10,13-14,17-18,22-23H2,1-3H3.
What are the key properties of O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate?
O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate has a molecular weight of 649.90 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[8-[[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]-8-azabicyclo[3.2.1]octan-3-yl] pyrazole-1-carbothioate is sourced from PubChem (CID 123685560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).