methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate

C23H21N3O4 — CID 54398765

IUPACmethyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3
InChIInChI=1S/C23H21N3O4/c1-30-21(28)10-9-20(27)24-17-7-8-18-19(14-17)25-22-16(11-12-26(22)23(18)29)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,24,27)
InChIKeyVLXATHYNABSIQL-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate

methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate (PubChem CID 54398765) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
PubChem CID54398765
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3
InChIInChI=1S/C23H21N3O4/c1-30-21(28)10-9-20(27)24-17-7-8-18-19(14-17)25-22-16(11-12-26(22)23(18)29)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,24,27)
InChIKeyVLXATHYNABSIQL-UHFFFAOYSA-N
XLogP3.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate (CID 54398765) is methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3.
What is the InChIKey of methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate?
The InChIKey is VLXATHYNABSIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-30-21(28)10-9-20(27)24-17-7-8-18-19(14-17)25-22-16(11-12-26(22)23(18)29)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,24,27).
What are the key properties of methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate?
methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate has a molecular weight of 403.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 54398765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).