4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid

C23H21N3O4 — CID 70455893

IUPAC4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
SMILESCc1cccc(/C=C2\CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H21N3O4/c1-14-3-2-4-15(11-14)12-16-9-10-26-22(16)25-19-13-17(5-6-18(19)23(26)30)24-20(27)7-8-21(28)29/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29)/b16-12+
InChIKeyPZJKYZPIJNTIFS-FOWTUZBSSA-N
MW403.44 g/mol
LogP3.45
Rot. Bonds5

About 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid

4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid (PubChem CID 70455893) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
PubChem CID70455893
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
SMILESCc1cccc(/C=C2\CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H21N3O4/c1-14-3-2-4-15(11-14)12-16-9-10-26-22(16)25-19-13-17(5-6-18(19)23(26)30)24-20(27)7-8-21(28)29/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29)/b16-12+
InChIKeyPZJKYZPIJNTIFS-FOWTUZBSSA-N
XLogP3.45
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
CID 54066461
2,2-dimethyl-3-[[3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 54341825
2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 70456753
methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
CID 54398765
(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
3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 54091701
2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid
CID 70456881
3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 70457078
(Z)-2,3-dichloro-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
CID 154366780
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88679354
2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
CID 54133222
2-[[(3E)-3-[(2,5-dimethylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
CID 13282322

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid (CID 70455893) is 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid is Cc1cccc(/C=C2\CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1.
What is the InChIKey of 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is PZJKYZPIJNTIFS-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-3-2-4-15(11-14)12-16-9-10-26-22(16)25-19-13-17(5-6-18(19)23(26)30)24-20(27)7-8-21(28)29/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29)/b16-12+.
What are the key properties of 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70455893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).