8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate

C27H32ClN3O4 — CID 135667857

About 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate

8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate (PubChem CID 135667857) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate.

Molecular Properties

• Compound Name: 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate
• PubChem CID: 135667857
• Molecular Formula: C27H32ClN3O4
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.21
• IUPAC Name: 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate
• SMILES: CC(=O)OCCCCCCCCOc1ccc2c(c1Cl)CN1C(=N2)NC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C27H32ClN3O4/c1-19(32)34-15-9-4-2-3-5-10-16-35-24-14-13-22-21(25(24)28)18-31-23(26(33)30-27(31)29-22)17-20-11-7-6-8-12-20/h6-8,11-14,23H,2-5,9-10,15-18H2,1H3,(H,29,30,33)
• InChIKey: KZYXHSIMOSDLDE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate?

The IUPAC name of 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate (CID 135667857) is 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate.

What is the SMILES notation for 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate?

The canonical SMILES for 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate is CC(=O)OCCCCCCCCOc1ccc2c(c1Cl)CN1C(=N2)NC(=O)C1Cc1ccccc1.

What is the InChIKey of 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate?

The InChIKey is KZYXHSIMOSDLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-19(32)34-15-9-4-2-3-5-10-16-35-24-14-13-22-21(25(24)28)18-31-23(26(33)30-27(31)29-22)17-20-11-7-6-8-12-20/h6-8,11-14,23H,2-5,9-10,15-18H2,1H3,(H,29,30,33).

What are the key properties of 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate?

8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate has a molecular weight of 498.02 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate is sourced from PubChem (CID 135667857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).