(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H20N2O5 — CID 16581766

IUPAC(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)C(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C24H20N2O5/c25-22(28)21(16-7-2-1-3-8-16)31-19(27)13-6-14-26-23(29)17-11-4-9-15-10-5-12-18(20(15)17)24(26)30/h1-5,7-12,21H,6,13-14H2,(H2,25,28)
InChIKeyVRWHRUCLLPVMKD-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.99
Rot. Bonds7

About (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 16581766) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID16581766
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESNC(=O)C(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C24H20N2O5/c25-22(28)21(16-7-2-1-3-8-16)31-19(27)13-6-14-26-23(29)17-11-4-9-15-10-5-12-18(20(15)17)24(26)30/h1-5,7-12,21H,6,13-14H2,(H2,25,28)
InChIKeyVRWHRUCLLPVMKD-UHFFFAOYSA-N
XLogP2.99
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 16581766) is (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is NC(=O)C(OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is VRWHRUCLLPVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c25-22(28)21(16-7-2-1-3-8-16)31-19(27)13-6-14-26-23(29)17-11-4-9-15-10-5-12-18(20(15)17)24(26)30/h1-5,7-12,21H,6,13-14H2,(H2,25,28).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 416.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 16581766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).