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

C23H21N3O5 — CID 54066461

IUPAC4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(C=C2CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H21N3O5/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/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29)
InChIKeyMDIQYRNUVDRKHC-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.15
Rot. Bonds6

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

4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid (PubChem CID 54066461) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
PubChem CID54066461
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(C=C2CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1
InChIInChI=1S/C23H21N3O5/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/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29)
InChIKeyMDIQYRNUVDRKHC-UHFFFAOYSA-N
XLogP3.15
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid
CID 70455893
(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
methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
CID 54398765
3-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-methyl-3-oxopropanoic acid
CID 54543298
(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
3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 70457078
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
2-[[3-[(2,5-dimethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
CID 54344651
3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 54091701
(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
CID 88677915
2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid
CID 70456881

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid (CID 54066461) is 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid is COc1cccc(C=C2CCn3c2nc2cc(NC(=O)CCC(=O)O)ccc2c3=O)c1.
What is the InChIKey of 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is MDIQYRNUVDRKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/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/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 419.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54066461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).