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

C22H19N3O5 — CID 70457078

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

3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid (PubChem CID 70457078) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
• PubChem CID: 70457078
• Molecular Formula: C22H19N3O5
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.13
• IUPAC Name: 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
• SMILES: COc1ccccc1/C=C1\CCn2c1nc1cc(NC(=O)CC(=O)O)ccc1c2=O
• InChI: InChI=1S/C22H19N3O5/c1-30-18-5-3-2-4-13(18)10-14-8-9-25-21(14)24-17-11-15(6-7-16(17)22(25)29)23-19(26)12-20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)(H,27,28)/b14-10+
• InChIKey: PLWVPZCNWLJLKG-GXDHUFHOSA-N
• XLogP: 2.76
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	2.76
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-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid (CID 70457078) is 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid is COc1ccccc1/C=C1\CCn2c1nc1cc(NC(=O)CC(=O)O)ccc1c2=O.

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

The InChIKey is PLWVPZCNWLJLKG-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-30-18-5-3-2-4-13(18)10-14-8-9-25-21(14)24-17-11-15(6-7-16(17)22(25)29)23-19(26)12-20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)(H,27,28)/b14-10+.

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

3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid has a molecular weight of 405.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 70457078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).