2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone

C52H70N8O5Si2 — CID 158230233

About 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone

2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone (PubChem CID 158230233) has the molecular formula C52H70N8O5Si2 and a molecular weight of 943.35 g/mol. Its IUPAC name is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone
• PubChem CID: 158230233
• Molecular Formula: C52H70N8O5Si2
• Molecular Weight: 943.35 g/mol
• Exact Mass: 942.50
• IUPAC Name: 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone
• SMILES: CCc1c(-c2ccc(C(C)=O)cc2)n(COCC[Si](C)(C)C)c2ncc3cnc(C)n3c12.CCc1c2c(n(COCC[Si](C)(C)C)c1-c1ccc(C3(C)OCCO3)cc1)NCc1cnc(C)n1-2
• InChI: InChI=1S/C27H38N4O3Si.C25H32N4O2Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26;1-7-22-23(20-10-8-19(9-11-20)17(2)30)28(16-31-12-13-32(4,5)6)25-24(22)29-18(3)26-14-21(29)15-27-25/h8-11,16,29H,7,12-15,17-18H2,1-6H3;8-11,14-15H,7,12-13,16H2,1-6H3
• InChIKey: GEHDZALZUBCWHW-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 123.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.35
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone?

The IUPAC name of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone (CID 158230233) is 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone.

What is the SMILES notation for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone?

The canonical SMILES for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone is CCc1c(-c2ccc(C(C)=O)cc2)n(COCC[Si](C)(C)C)c2ncc3cnc(C)n3c12.CCc1c2c(n(COCC[Si](C)(C)C)c1-c1ccc(C3(C)OCCO3)cc1)NCc1cnc(C)n1-2.

What is the InChIKey of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone?

The InChIKey is GEHDZALZUBCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3Si.C25H32N4O2Si/c1-7-23-24(20-8-10-21(11-9-20)27(3)33-12-13-34-27)30(18-32-14-15-35(4,5)6)26-25(23)31-19(2)28-16-22(31)17-29-26;1-7-22-23(20-10-8-19(9-11-20)17(2)30)28(16-31-12-13-32(4,5)6)25-24(22)29-18(3)26-14-21(29)15-27-25/h8-11,16,29H,7,12-15,17-18H2,1-6H3;8-11,14-15H,7,12-13,16H2,1-6H3.

What are the key properties of 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone?

2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone has a molecular weight of 943.35 g/mol, XLogP of 11.41, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-ethyl-12-methyl-4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-5-yl]methoxy]ethyl-trimethylsilane;1-[4-[3-ethyl-12-methyl-5-(2-trimethylsilylethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]phenyl]ethanone is sourced from PubChem (CID 158230233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).