(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate

C23H14I3N3O6 — CID 146370630

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1I
InChIInChI=1S/C23H14I3N3O6/c1-9(30)27-19-16(24)15(17(25)20(18(19)26)28-10(2)31)23(34)35-29-21(32)12-7-3-5-11-6-4-8-13(14(11)12)22(29)33/h3-8H,1-2H3,(H,27,30)(H,28,31)
InChIKeyXJAUZQYHQSSQEO-UHFFFAOYSA-N
MW809.09 g/mol
LogP4.94
Rot. Bonds4

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 146370630) has the molecular formula C23H14I3N3O6 and a molecular weight of 809.09 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID146370630
Molecular FormulaC23H14I3N3O6
Molecular Weight809.09 g/mol
Exact Mass808.80
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1I
InChIInChI=1S/C23H14I3N3O6/c1-9(30)27-19-16(24)15(17(25)20(18(19)26)28-10(2)31)23(34)35-29-21(32)12-7-3-5-11-6-4-8-13(14(11)12)22(29)33/h3-8H,1-2H3,(H,27,30)(H,28,31)
InChIKeyXJAUZQYHQSSQEO-UHFFFAOYSA-N
XLogP4.94
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.09
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370616
(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370620
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370494
(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370478
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
CID 22909408
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
(2R)-N-(4-iodophenyl)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 2227717
methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 12923

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (CID 146370630) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)c1I.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is XJAUZQYHQSSQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14I3N3O6/c1-9(30)27-19-16(24)15(17(25)20(18(19)26)28-10(2)31)23(34)35-29-21(32)12-7-3-5-11-6-4-8-13(14(11)12)22(29)33/h3-8H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 809.09 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 146370630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).