2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

C22H19N3O4 — CID 13282322

IUPAC2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(C)c(/C=C2\CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H19N3O4/c1-12-3-4-13(2)15(9-12)10-14-7-8-25-19(14)24-18-11-16(23-20(26)22(28)29)5-6-17(18)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29)/b14-10+
InChIKeySLCUXYPWMKSEPA-GXDHUFHOSA-N
MW389.41 g/mol
LogP2.98
Rot. Bonds2

About 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (PubChem CID 13282322) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
PubChem CID13282322
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(C)c(/C=C2\CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H19N3O4/c1-12-3-4-13(2)15(9-12)10-14-7-8-25-19(14)24-18-11-16(23-20(26)22(28)29)5-6-17(18)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29)/b14-10+
InChIKeySLCUXYPWMKSEPA-GXDHUFHOSA-N
XLogP2.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (CID 13282322) is 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is Cc1ccc(C)c(/C=C2\CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1.
What is the InChIKey of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The InChIKey is SLCUXYPWMKSEPA-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-12-3-4-13(2)15(9-12)10-14-7-8-25-19(14)24-18-11-16(23-20(26)22(28)29)5-6-17(18)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29)/b14-10+.
What are the key properties of 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid has a molecular weight of 389.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 13282322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).