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

C22H19N3O4 — CID 54091701

IUPAC3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3
InChIInChI=1S/C22H19N3O4/c1-13(22(28)29)20(26)23-16-7-8-17-18(12-16)24-19-15(9-10-25(19)21(17)27)11-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,23,26)(H,28,29)
InChIKeyMUHRLMRVAZKOSF-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.00
Rot. Bonds4

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

3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 54091701) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID54091701
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3
InChIInChI=1S/C22H19N3O4/c1-13(22(28)29)20(26)23-16-7-8-17-18(12-16)24-19-15(9-10-25(19)21(17)27)11-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,23,26)(H,28,29)
InChIKeyMUHRLMRVAZKOSF-UHFFFAOYSA-N
XLogP3.00
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid (CID 54091701) is 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1ccccc1)CC3.
What is the InChIKey of 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is MUHRLMRVAZKOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13(22(28)29)20(26)23-16-7-8-17-18(12-16)24-19-15(9-10-25(19)21(17)27)11-14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,23,26)(H,28,29).
What are the key properties of 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 54091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).