12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C31H37N5OSi — CID 58266550

IUPAC12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCCC4CC5)cc3)cnc21
InChIInChI=1S/C31H37N5OSi/c1-38(2,3)14-13-37-21-36-30-19-33-25(17-32)16-28(30)29-15-24(18-34-31(29)36)23-9-7-22(8-10-23)20-35-26-5-4-6-27(35)12-11-26/h7-10,15-16,18-19,26-27H,4-6,11-14,20-21H2,1-3H3
InChIKeyGSOGDYPWXNGVJT-UHFFFAOYSA-N
MW523.76 g/mol
LogP6.95
Rot. Bonds8

About 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266550) has the molecular formula C31H37N5OSi and a molecular weight of 523.76 g/mol. Its IUPAC name is 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266550
Molecular FormulaC31H37N5OSi
Molecular Weight523.76 g/mol
Exact Mass523.28
IUPAC Name12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCCC4CC5)cc3)cnc21
InChIInChI=1S/C31H37N5OSi/c1-38(2,3)14-13-37-21-36-30-19-33-25(17-32)16-28(30)29-15-24(18-34-31(29)36)23-9-7-22(8-10-23)20-35-26-5-4-6-27(35)12-11-26/h7-10,15-16,18-19,26-27H,4-6,11-14,20-21H2,1-3H3
InChIKeyGSOGDYPWXNGVJT-UHFFFAOYSA-N
XLogP6.95
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266550) is 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(-c3ccc(CN4C5CCCC4CC5)cc3)cnc21.
What is the InChIKey of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is GSOGDYPWXNGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5OSi/c1-38(2,3)14-13-37-21-36-30-19-33-25(17-32)16-28(30)29-15-24(18-34-31(29)36)23-9-7-22(8-10-23)20-35-26-5-4-6-27(35)12-11-26/h7-10,15-16,18-19,26-27H,4-6,11-14,20-21H2,1-3H3.
What are the key properties of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 523.76 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).