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

C33H38N4O2 — CID 126295879

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

3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126295879) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126295879
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: 3-[(2,5-dimethyl-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(C)c(N3CCCC3)cc2C)cc1C(C)C
• InChI: InChI=1S/C33H38N4O2/c1-7-39-31-18-23(5)28(19-27(31)21(2)3)32-35-29-13-9-8-12-26(29)33(38)37(32)34-20-25-16-24(6)30(17-22(25)4)36-14-10-11-15-36/h8-9,12-13,16-21H,7,10-11,14-15H2,1-6H3
• InChIKey: OOTCQVFATXULMS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126295879) is 3-[(2,5-dimethyl-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-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(2,5-dimethyl-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(C)c(N3CCCC3)cc2C)cc1C(C)C.

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

The InChIKey is OOTCQVFATXULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-7-39-31-18-23(5)28(19-27(31)21(2)3)32-35-29-13-9-8-12-26(29)33(38)37(32)34-20-25-16-24(6)30(17-22(25)4)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-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 522.69 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).