tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate

C26H41N5O5Si — CID 86727593

About tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate (PubChem CID 86727593) has the molecular formula C26H41N5O5Si and a molecular weight of 531.73 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate
• PubChem CID: 86727593
• Molecular Formula: C26H41N5O5Si
• Molecular Weight: 531.73 g/mol
• Exact Mass: 531.29
• IUPAC Name: tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate
• SMILES: CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3N21
• InChI: InChI=1S/C26H41N5O5Si/c1-19-24(32)30(18-34-14-15-37(5,6)7)27-23-17-35-22-9-8-20(16-21(22)31(19)23)28-10-12-29(13-11-28)25(33)36-26(2,3)4/h8-9,16,19H,10-15,17-18H2,1-7H3
• InChIKey: OWIJETUZOWWWAD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 87.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.73
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate (CID 86727593) is tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate is CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3N21.

What is the InChIKey of tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate?

The InChIKey is OWIJETUZOWWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5Si/c1-19-24(32)30(18-34-14-15-37(5,6)7)27-23-17-35-22-9-8-20(16-21(22)31(19)23)28-10-12-29(13-11-28)25(33)36-26(2,3)4/h8-9,16,19H,10-15,17-18H2,1-7H3.

What are the key properties of tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate has a molecular weight of 531.73 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86727593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).