4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C35H34Cl2N8O2Si — CID 164600230

About 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600230) has the molecular formula C35H34Cl2N8O2Si and a molecular weight of 697.70 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 164600230
• Molecular Formula: C35H34Cl2N8O2Si
• Molecular Weight: 697.70 g/mol
• Exact Mass: 696.20
• IUPAC Name: 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC1(C)c2c(cnc3cc(Cl)nn23)C(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H34Cl2N8O2Si/c1-34(2,3)48(23-12-8-6-9-13-23,24-14-10-7-11-15-24)47-31-29(25-21-38-28-19-27(37)43-44(28)30(25)35(31,4)5)33(46)42-22-18-26(36)32(39-20-22)45-40-16-17-41-45/h6-21,29,31H,1-5H3,(H,42,46)
• InChIKey: JJKWNQMFEMZTBQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600230) is 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)c2c(cnc3cc(Cl)nn23)C(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is JJKWNQMFEMZTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N8O2Si/c1-34(2,3)48(23-12-8-6-9-13-23,24-14-10-7-11-15-24)47-31-29(25-21-38-28-19-27(37)43-44(28)30(25)35(31,4)5)33(46)42-22-18-26(36)32(39-20-22)45-40-16-17-41-45/h6-21,29,31H,1-5H3,(H,42,46).

What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 697.70 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(diphenyl)silyl]oxy-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).