2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide

C31H26N6O6 — CID 58690478

IUPAC2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
SMILESNc1ccc2c3c(cccc13)C(=O)N(CC(=O)NCCCNC(=O)CN1C(=O)c3cccc4c(N)ccc(c34)C1=O)C2=O
InChIInChI=1S/C31H26N6O6/c32-22-10-8-20-26-16(22)4-1-6-18(26)28(40)36(30(20)42)14-24(38)34-12-3-13-35-25(39)15-37-29(41)19-7-2-5-17-23(33)11-9-21(27(17)19)31(37)43/h1-2,4-11H,3,12-15,32-33H2,(H,34,38)(H,35,39)
InChIKeyRNDTXDCNOXLWKZ-UHFFFAOYSA-N
MW578.59 g/mol
LogP1.67
Rot. Bonds8

About 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide

2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide (PubChem CID 58690478) has the molecular formula C31H26N6O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide.

Molecular Properties

Compound Name2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
PubChem CID58690478
Molecular FormulaC31H26N6O6
Molecular Weight578.59 g/mol
Exact Mass578.19
IUPAC Name2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
SMILESNc1ccc2c3c(cccc13)C(=O)N(CC(=O)NCCCNC(=O)CN1C(=O)c3cccc4c(N)ccc(c34)C1=O)C2=O
InChIInChI=1S/C31H26N6O6/c32-22-10-8-20-26-16(22)4-1-6-18(26)28(40)36(30(20)42)14-24(38)34-12-3-13-35-25(39)15-37-29(41)19-7-2-5-17-23(33)11-9-21(27(17)19)31(37)43/h1-2,4-11H,3,12-15,32-33H2,(H,34,38)(H,35,39)
InChIKeyRNDTXDCNOXLWKZ-UHFFFAOYSA-N
XLogP1.67
TPSA185.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide with MolForge

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Related Compounds

N-[2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]acetamide
CID 20692595
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylpropyl)acetamide
CID 10469585
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
N-butyl-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201607
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
CID 58690412

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide?
The IUPAC name of 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide (CID 58690478) is 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide.
What is the SMILES notation for 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide?
The canonical SMILES for 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide is Nc1ccc2c3c(cccc13)C(=O)N(CC(=O)NCCCNC(=O)CN1C(=O)c3cccc4c(N)ccc(c34)C1=O)C2=O.
What is the InChIKey of 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide?
The InChIKey is RNDTXDCNOXLWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O6/c32-22-10-8-20-26-16(22)4-1-6-18(26)28(40)36(30(20)42)14-24(38)34-12-3-13-35-25(39)15-37-29(41)19-7-2-5-17-23(33)11-9-21(27(17)19)31(37)43/h1-2,4-11H,3,12-15,32-33H2,(H,34,38)(H,35,39).
What are the key properties of 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide?
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide has a molecular weight of 578.59 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide is sourced from PubChem (CID 58690478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).