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

C22H19N3O6 — CID 54344651

IUPAC2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESCOc1ccc(OC)c(C=C2CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H19N3O6/c1-30-15-4-6-18(31-2)13(10-15)9-12-7-8-25-19(12)24-17-11-14(23-20(26)22(28)29)3-5-16(17)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyUBLCKFZYMAOCKO-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.38
Rot. Bonds4

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

2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (PubChem CID 54344651) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
PubChem CID54344651
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESCOc1ccc(OC)c(C=C2CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1
InChIInChI=1S/C22H19N3O6/c1-30-15-4-6-18(31-2)13(10-15)9-12-7-8-25-19(12)24-17-11-14(23-20(26)22(28)29)3-5-16(17)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyUBLCKFZYMAOCKO-UHFFFAOYSA-N
XLogP2.38
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (CID 54344651) is 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is COc1ccc(OC)c(C=C2CCn3c2nc2cc(NC(=O)C(=O)O)ccc2c3=O)c1.
What is the InChIKey of 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The InChIKey is UBLCKFZYMAOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-30-15-4-6-18(31-2)13(10-15)9-12-7-8-25-19(12)24-17-11-14(23-20(26)22(28)29)3-5-16(17)21(25)27/h3-6,9-11H,7-8H2,1-2H3,(H,23,26)(H,28,29).
What are the key properties of 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid has a molecular weight of 421.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 54344651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).