tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate

C36H58BrN5O3 — CID 172596229

About tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 172596229) has the molecular formula C36H58BrN5O3 and a molecular weight of 688.80 g/mol. Its IUPAC name is tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 172596229
• Molecular Formula: C36H58BrN5O3
• Molecular Weight: 688.80 g/mol
• Exact Mass: 687.37
• IUPAC Name: tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2\1
• InChI: InChI=1S/C36H58BrN5O3/c1-10-14-16-17-19-36(9,18-15-11-2)25-44-33-39-29-24-28(37)31(38-26(5)12-3)27(13-4)30(29)32(40-33)41-20-22-42(23-21-41)34(43)45-35(6,7)8/h13,24,26H,10-12,14-23,25H2,1-9H3/b27-13-,38-31-
• InChIKey: GKXLNCYJEFCYDD-SWXBNRQRSA-N
• XLogP: 9.47
• TPSA: 80.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate (CID 172596229) is tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2\1.

What is the InChIKey of tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is GKXLNCYJEFCYDD-SWXBNRQRSA-N. The full InChI is InChI=1S/C36H58BrN5O3/c1-10-14-16-17-19-36(9,18-15-11-2)25-44-33-39-29-24-28(37)31(38-26(5)12-3)27(13-4)30(29)32(40-33)41-20-22-42(23-21-41)34(43)45-35(6,7)8/h13,24,26H,10-12,14-23,25H2,1-9H3/b27-13-,38-31-.

What are the key properties of tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 688.80 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172596229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).