(Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

C23H19N3O5 — CID 70456612

About (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 70456612) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 70456612
• Molecular Formula: C23H19N3O5
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.13
• IUPAC Name: (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
• SMILES: COc1cccc(C=C2CCn3c2nc2cc(NC(=O)/C=C\C(=O)O)ccc2c3=O)c1
• InChI: InChI=1S/C23H19N3O5/c1-31-17-4-2-3-14(12-17)11-15-9-10-26-22(15)25-19-13-16(5-6-18(19)23(26)30)24-20(27)7-8-21(28)29/h2-8,11-13H,9-10H2,1H3,(H,24,27)(H,28,29)/b8-7-,15-11?
• InChIKey: QCXFAMMWHFCSGR-WWKVHJNHSA-N
• XLogP: 2.93
• 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	417.42
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (CID 70456612) is (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is COc1cccc(C=C2CCn3c2nc2cc(NC(=O)/C=C\C(=O)O)ccc2c3=O)c1.

What is the InChIKey of (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is QCXFAMMWHFCSGR-WWKVHJNHSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-31-17-4-2-3-14(12-17)11-15-9-10-26-22(15)25-19-13-16(5-6-18(19)23(26)30)24-20(27)7-8-21(28)29/h2-8,11-13H,9-10H2,1H3,(H,24,27)(H,28,29)/b8-7-,15-11?.

What are the key properties of (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?

(Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 417.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70456612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).