3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H38N4O4 — CID 126306379

About 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126306379) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126306379
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(N3CCCC3)cc2OC)cc1C(C)C
• InChI: InChI=1S/C33H38N4O4/c1-7-41-30-16-22(4)26(18-25(30)21(2)3)32-35-27-13-9-8-12-24(27)33(38)37(32)34-20-23-17-31(40-6)28(19-29(23)39-5)36-14-10-11-15-36/h8-9,12-13,16-21H,7,10-11,14-15H2,1-6H3
• InChIKey: XXURHIYKYCGFSR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126306379) is 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(N3CCCC3)cc2OC)cc1C(C)C.

What is the InChIKey of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is XXURHIYKYCGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-7-41-30-16-22(4)26(18-25(30)21(2)3)32-35-27-13-9-8-12-24(27)33(38)37(32)34-20-23-17-31(40-6)28(19-29(23)39-5)36-14-10-11-15-36/h8-9,12-13,16-21H,7,10-11,14-15H2,1-6H3.

What are the key properties of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 554.69 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126306379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).