trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane

C24H31N3OSSi — CID 86699248

About trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane

trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane (PubChem CID 86699248) has the molecular formula C24H31N3OSSi and a molecular weight of 437.69 g/mol. Its IUPAC name is trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane
• PubChem CID: 86699248
• Molecular Formula: C24H31N3OSSi
• Molecular Weight: 437.69 g/mol
• Exact Mass: 437.20
• IUPAC Name: trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane
• SMILES: C[Si](C)(C)CCOCn1nc(-c2ccc(N3CCCC3)cc2)c2c1-c1ccsc1C2
• InChI: InChI=1S/C24H31N3OSSi/c1-30(2,3)15-13-28-17-27-24-20-10-14-29-22(20)16-21(24)23(25-27)18-6-8-19(9-7-18)26-11-4-5-12-26/h6-10,14H,4-5,11-13,15-17H2,1-3H3
• InChIKey: PFGZQRSDMWTADC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?

The IUPAC name of trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane (CID 86699248) is trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane.

What is the SMILES notation for trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?

The canonical SMILES for trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1nc(-c2ccc(N3CCCC3)cc2)c2c1-c1ccsc1C2.

What is the InChIKey of trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?

The InChIKey is PFGZQRSDMWTADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OSSi/c1-30(2,3)15-13-28-17-27-24-20-10-14-29-22(20)16-21(24)23(25-27)18-6-8-19(9-7-18)26-11-4-5-12-26/h6-10,14H,4-5,11-13,15-17H2,1-3H3.

What are the key properties of trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane?

trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane has a molecular weight of 437.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[5-(4-pyrrolidin-1-ylphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-3-yl]methoxy]ethyl]silane is sourced from PubChem (CID 86699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).