3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile

C37H53N9O3Si — CID 140768447

About 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile

3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile (PubChem CID 140768447) has the molecular formula C37H53N9O3Si and a molecular weight of 699.98 g/mol. Its IUPAC name is 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile
• PubChem CID: 140768447
• Molecular Formula: C37H53N9O3Si
• Molecular Weight: 699.98 g/mol
• Exact Mass: 699.40
• IUPAC Name: 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile
• SMILES: CN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)N(COCC[Si](C)(C)C)c2cccc(c2)CN2CCN(CC1=O)CC2COCCC#N
• InChI: InChI=1S/C37H53N9O3Si/c1-42-16-8-17-43(2)36(47)27-44-18-19-45(33(26-44)28-48-20-7-14-38)25-30-9-6-10-32(23-30)46(29-49-21-22-50(3,4)5)37-39-15-13-34(41-37)31-11-12-35(42)40-24-31/h6,9-13,15,23-24,33H,7-8,16-22,25-29H2,1-5H3
• InChIKey: ZZJVWROSZOZIAC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 114.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile?

The IUPAC name of 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile (CID 140768447) is 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile.

What is the SMILES notation for 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile?

The canonical SMILES for 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile is CN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)N(COCC[Si](C)(C)C)c2cccc(c2)CN2CCN(CC1=O)CC2COCCC#N.

What is the InChIKey of 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile?

The InChIKey is ZZJVWROSZOZIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N9O3Si/c1-42-16-8-17-43(2)36(47)27-44-18-19-45(33(26-44)28-48-20-7-14-38)25-30-9-6-10-32(23-30)46(29-49-21-22-50(3,4)5)37-39-15-13-34(41-37)31-11-12-35(42)40-24-31/h6,9-13,15,23-24,33H,7-8,16-22,25-29H2,1-5H3.

What are the key properties of 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile?

3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile has a molecular weight of 699.98 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[20,24-dimethyl-19-oxo-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl]methoxy]propanenitrile is sourced from PubChem (CID 140768447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).