7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C20H26N10O2SSi — CID 164828818

About 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 164828818) has the molecular formula C20H26N10O2SSi and a molecular weight of 498.65 g/mol. Its IUPAC name is 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 164828818
• Molecular Formula: C20H26N10O2SSi
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.17
• IUPAC Name: 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1c2nc(Cn3cnnn3)sc2c2cnn(Cc3ccn(COCC[Si](C)(C)C)n3)c(=O)c21
• InChI: InChI=1S/C20H26N10O2SSi/c1-27-17-15(18-19(27)23-16(33-18)11-29-12-21-25-26-29)9-22-30(20(17)31)10-14-5-6-28(24-14)13-32-7-8-34(2,3)4/h5-6,9,12H,7-8,10-11,13H2,1-4H3
• InChIKey: IMBPEGNPPRTAKI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 123.36 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
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 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 164828818) is 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(Cn3cnnn3)sc2c2cnn(Cc3ccn(COCC[Si](C)(C)C)n3)c(=O)c21.

What is the InChIKey of 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is IMBPEGNPPRTAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N10O2SSi/c1-27-17-15(18-19(27)23-16(33-18)11-29-12-21-25-26-29)9-22-30(20(17)31)10-14-5-6-28(24-14)13-32-7-8-34(2,3)4/h5-6,9,12H,7-8,10-11,13H2,1-4H3.

What are the key properties of 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 498.65 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-(tetrazol-1-ylmethyl)-10-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 164828818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).