ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate

C33H44N4O6Si — CID 135961393

About ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate

ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate (PubChem CID 135961393) has the molecular formula C33H44N4O6Si and a molecular weight of 620.82 g/mol. Its IUPAC name is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate
• PubChem CID: 135961393
• Molecular Formula: C33H44N4O6Si
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.30
• IUPAC Name: ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate
• SMILES: C=CCN1C(=O)C(CC(=O)OCC)(CC(=O)OCC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
• InChI: InChI=1S/C33H44N4O6Si/c1-7-13-37-27-16-24-23-12-10-11-22-20-36(21-41-14-15-44(4,5)6)35-30(22)31(23)34-26(24)17-25(27)33(32(37)40,18-28(38)42-8-2)19-29(39)43-9-3/h7,16-17,20,34H,1,8-15,18-19,21H2,2-6H3
• InChIKey: YHARVAXPCXCMJO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 115.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate?

The IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate (CID 135961393) is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate.

What is the SMILES notation for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate?

The canonical SMILES for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate is C=CCN1C(=O)C(CC(=O)OCC)(CC(=O)OCC)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4.

What is the InChIKey of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate?

The InChIKey is YHARVAXPCXCMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6Si/c1-7-13-37-27-16-24-23-12-10-11-22-20-36(21-41-14-15-44(4,5)6)35-30(22)31(23)34-26(24)17-25(27)33(32(37)40,18-28(38)42-8-2)19-29(39)43-9-3/h7,16-17,20,34H,1,8-15,18-19,21H2,2-6H3.

What are the key properties of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate?

ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate has a molecular weight of 620.82 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-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-7-yl]acetate is sourced from PubChem (CID 135961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).