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

C23H21N3O5 — CID 54543298

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

3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 54543298) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid
• PubChem CID: 54543298
• Molecular Formula: C23H21N3O5
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.15
• IUPAC Name: 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid
• SMILES: COc1cccc(C=C2CCn3c2nc2cc(NC(=O)C(C)C(=O)O)ccc2c3=O)c1
• InChI: InChI=1S/C23H21N3O5/c1-13(23(29)30)21(27)24-16-6-7-18-19(12-16)25-20-15(8-9-26(20)22(18)28)10-14-4-3-5-17(11-14)31-2/h3-7,10-13H,8-9H2,1-2H3,(H,24,27)(H,29,30)
• InChIKey: ZETIOBVWXOHKKO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid (CID 54543298) is 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid is COc1cccc(C=C2CCn3c2nc2cc(NC(=O)C(C)C(=O)O)ccc2c3=O)c1.

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

The InChIKey is ZETIOBVWXOHKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13(23(29)30)21(27)24-16-6-7-18-19(12-16)25-20-15(8-9-26(20)22(18)28)10-14-4-3-5-17(11-14)31-2/h3-7,10-13H,8-9H2,1-2H3,(H,24,27)(H,29,30).

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

3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 419.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 54543298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).