tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C28H40BrN5O2S — CID 172596634

About tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 172596634) has the molecular formula C28H40BrN5O2S and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 172596634
• Molecular Formula: C28H40BrN5O2S
• Molecular Weight: 590.63 g/mol
• Exact Mass: 589.21
• IUPAC Name: tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(SCC)nc(N3CC4CCC3CN4C(=O)OC(C)(C)C)c2\1
• InChI: InChI=1S/C28H40BrN5O2S/c1-9-16(4)30-24-20(10-2)21-23(17(5)22(24)29)31-26(37-11-3)32-25(21)33-14-19-13-12-18(33)15-34(19)27(35)36-28(6,7)8/h10,16,18-19H,9,11-15H2,1-8H3/b20-10-,30-24-
• InChIKey: WRDVCVUOMHOPRS-ILWSJHBMSA-N
• XLogP: 6.96
• TPSA: 70.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 172596634) is tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(SCC)nc(N3CC4CCC3CN4C(=O)OC(C)(C)C)c2\1.

What is the InChIKey of tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is WRDVCVUOMHOPRS-ILWSJHBMSA-N. The full InChI is InChI=1S/C28H40BrN5O2S/c1-9-16(4)30-24-20(10-2)21-23(17(5)22(24)29)31-26(37-11-3)32-25(21)33-14-19-13-12-18(33)15-34(19)27(35)36-28(6,7)8/h10,16,18-19H,9,11-15H2,1-8H3/b20-10-,30-24-.

What are the key properties of tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 590.63 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 172596634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).