1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol

C31H49BrN4O2 — CID 172596668

About 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol (PubChem CID 172596668) has the molecular formula C31H49BrN4O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol
• PubChem CID: 172596668
• Molecular Formula: C31H49BrN4O2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCC(O)C3)c2\1
• InChI: InChI=1S/C31H49BrN4O2/c1-7-11-13-14-17-31(6,16-12-8-2)21-38-30-34-26-19-25(32)28(33-22(5)9-3)24(10-4)27(26)29(35-30)36-18-15-23(37)20-36/h10,19,22-23,37H,7-9,11-18,20-21H2,1-6H3/b24-10-,33-28-
• InChIKey: MLIBRIXQBZPIPC-MGNBOSDCSA-N
• XLogP: 7.99
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol (CID 172596668) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCC(O)C3)c2\1.

What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol?

The InChIKey is MLIBRIXQBZPIPC-MGNBOSDCSA-N. The full InChI is InChI=1S/C31H49BrN4O2/c1-7-11-13-14-17-31(6,16-12-8-2)21-38-30-34-26-19-25(32)28(33-22(5)9-3)24(10-4)27(26)29(35-30)36-18-15-23(37)20-36/h10,19,22-23,37H,7-9,11-18,20-21H2,1-6H3/b24-10-,33-28-.

What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol?

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol has a molecular weight of 589.66 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 172596668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).