7,7-dimethyl-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-6-one

C27H36N4O2Si — CID 135961213

About 7,7-dimethyl-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-6-one

7,7-dimethyl-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-6-one (PubChem CID 135961213) has the molecular formula C27H36N4O2Si and a molecular weight of 476.70 g/mol. Its IUPAC name is 7,7-dimethyl-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-6-one.

Molecular Properties

• Compound Name: 7,7-dimethyl-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-6-one
• PubChem CID: 135961213
• Molecular Formula: C27H36N4O2Si
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.26
• IUPAC Name: 7,7-dimethyl-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-6-one
• SMILES: C=CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
• InChI: InChI=1S/C27H36N4O2Si/c1-7-11-31-23-14-20-19-10-8-9-18-16-30(17-33-12-13-34(4,5)6)29-24(18)25(19)28-22(20)15-21(23)27(2,3)26(31)32/h7,14-16,28H,1,8-13,17H2,2-6H3
• InChIKey: PJUDBBSIFJEDLG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 7,7-dimethyl-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-6-one?

The IUPAC name of 7,7-dimethyl-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-6-one (CID 135961213) is 7,7-dimethyl-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-6-one.

What is the SMILES notation for 7,7-dimethyl-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-6-one?

The canonical SMILES for 7,7-dimethyl-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-6-one is C=CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4.

What is the InChIKey of 7,7-dimethyl-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-6-one?

The InChIKey is PJUDBBSIFJEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2Si/c1-7-11-31-23-14-20-19-10-8-9-18-16-30(17-33-12-13-34(4,5)6)29-24(18)25(19)28-22(20)15-21(23)27(2,3)26(31)32/h7,14-16,28H,1,8-13,17H2,2-6H3.

What are the key properties of 7,7-dimethyl-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-6-one?

7,7-dimethyl-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-6-one has a molecular weight of 476.70 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-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-6-one is sourced from PubChem (CID 135961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).