3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one

C29H25BrN4O6 — CID 126328049

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one (PubChem CID 126328049) has the molecular formula C29H25BrN4O6 and a molecular weight of 605.45 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
• PubChem CID: 126328049
• Molecular Formula: C29H25BrN4O6
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.10
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H25BrN4O6/c30-21-8-9-23-22(14-21)29(35)33(28(32-23)20-4-2-1-3-5-20)31-15-18-6-10-25(24(12-18)34(36)37)38-16-19-7-11-26-27(13-19)40-17-39-26/h6-15,20H,1-5,16-17H2
• InChIKey: HYGPTGILBYTOHB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one (CID 126328049) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?

The InChIKey is HYGPTGILBYTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O6/c30-21-8-9-23-22(14-21)29(35)33(28(32-23)20-4-2-1-3-5-20)31-15-18-6-10-25(24(12-18)34(36)37)38-16-19-7-11-26-27(13-19)40-17-39-26/h6-15,20H,1-5,16-17H2.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one has a molecular weight of 605.45 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126328049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).