ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate

C32H46N4O4Si — CID 135961380

About ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate

ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate (PubChem CID 135961380) has the molecular formula C32H46N4O4Si and a molecular weight of 578.83 g/mol. Its IUPAC name is ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate
• PubChem CID: 135961380
• Molecular Formula: C32H46N4O4Si
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.33
• IUPAC Name: ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate
• SMILES: CCCC1(CCC)C(=O)N(CC(=O)OCC)c2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4
• InChI: InChI=1S/C32H46N4O4Si/c1-7-13-32(14-8-2)25-18-26-24(17-27(25)36(31(32)38)20-28(37)40-9-3)23-12-10-11-22-19-35(34-29(22)30(23)33-26)21-39-15-16-41(4,5)6/h17-19,33H,7-16,20-21H2,1-6H3
• InChIKey: QNJNHXNKBMCZFF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate?

The IUPAC name of ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate (CID 135961380) is ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate.

What is the SMILES notation for ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate?

The canonical SMILES for ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate is CCCC1(CCC)C(=O)N(CC(=O)OCC)c2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4.

What is the InChIKey of ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate?

The InChIKey is QNJNHXNKBMCZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4Si/c1-7-13-32(14-8-2)25-18-26-24(17-27(25)36(31(32)38)20-28(37)40-9-3)23-12-10-11-22-19-35(34-29(22)30(23)33-26)21-39-15-16-41(4,5)6/h17-19,33H,7-16,20-21H2,1-6H3.

What are the key properties of ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate?

ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate has a molecular weight of 578.83 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate is sourced from PubChem (CID 135961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).