2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid

C24H23N3O4 — CID 70456753

About 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid

2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid (PubChem CID 70456753) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
• PubChem CID: 70456753
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
• SMILES: Cc1cccc(/C=C2\CCn3c2nc2cc(NC(=O)C(C)(C)C(=O)O)ccc2c3=O)c1
• InChI: InChI=1S/C24H23N3O4/c1-14-5-4-6-15(11-14)12-16-9-10-27-20(16)26-19-13-17(7-8-18(19)21(27)28)25-22(29)24(2,3)23(30)31/h4-8,11-13H,9-10H2,1-3H3,(H,25,29)(H,30,31)/b16-12+
• InChIKey: TZMRZXDOGJFLRO-FOWTUZBSSA-N
• XLogP: 3.70
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid (CID 70456753) is 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid is Cc1cccc(/C=C2\CCn3c2nc2cc(NC(=O)C(C)(C)C(=O)O)ccc2c3=O)c1.

What is the InChIKey of 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid?

The InChIKey is TZMRZXDOGJFLRO-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-14-5-4-6-15(11-14)12-16-9-10-27-20(16)26-19-13-17(7-8-18(19)21(27)28)25-22(29)24(2,3)23(30)31/h4-8,11-13H,9-10H2,1-3H3,(H,25,29)(H,30,31)/b16-12+.

What are the key properties of 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid?

2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 70456753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).