4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile

C27H34N6OSi — CID 71258462

IUPAC4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCN(Cc4ccc(C#N)cc4)CC3)c21
InChIInChI=1S/C27H34N6OSi/c1-35(2,3)15-14-34-20-32-13-10-24-26-25(29-18-33(26)19-30-27(24)32)23-8-11-31(12-9-23)17-22-6-4-21(16-28)5-7-22/h4-7,10,13,18-19,23H,8-9,11-12,14-15,17,20H2,1-3H3
InChIKeyJNIVXPIVDBVZJG-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.25
Rot. Bonds8

About 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 71258462) has the molecular formula C27H34N6OSi and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID71258462
Molecular FormulaC27H34N6OSi
Molecular Weight486.70 g/mol
Exact Mass486.26
IUPAC Name4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCN(Cc4ccc(C#N)cc4)CC3)c21
InChIInChI=1S/C27H34N6OSi/c1-35(2,3)15-14-34-20-32-13-10-24-26-25(29-18-33(26)19-30-27(24)32)23-8-11-31(12-9-23)17-22-6-4-21(16-28)5-7-22/h4-7,10,13,18-19,23H,8-9,11-12,14-15,17,20H2,1-3H3
InChIKeyJNIVXPIVDBVZJG-UHFFFAOYSA-N
XLogP5.25
TPSA71.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 71258462) is 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile is C[Si](C)(C)CCOCn1ccc2c1ncn1cnc(C3CCN(Cc4ccc(C#N)cc4)CC3)c21.
What is the InChIKey of 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is JNIVXPIVDBVZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OSi/c1-35(2,3)15-14-34-20-32-13-10-24-26-25(29-18-33(26)19-30-27(24)32)23-8-11-31(12-9-23)17-22-6-4-21(16-28)5-7-22/h4-7,10,13,18-19,23H,8-9,11-12,14-15,17,20H2,1-3H3.
What are the key properties of 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 486.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[10-(2-trimethylsilylethoxymethyl)-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71258462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).