4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid

C27H36N2O4 — CID 171854350

IUPAC4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
SMILESCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C27H36N2O4/c1-2-3-4-5-6-7-8-9-10-18-28-23-17-16-22-25-20(23)13-11-14-21(25)26(32)29(27(22)33)19-12-15-24(30)31/h11,13-14,16-17,28H,2-10,12,15,18-19H2,1H3,(H,30,31)
InChIKeyMTTZIVIOBJPRTG-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.24
Rot. Bonds15

About 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid

4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid (PubChem CID 171854350) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
PubChem CID171854350
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
SMILESCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C27H36N2O4/c1-2-3-4-5-6-7-8-9-10-18-28-23-17-16-22-25-20(23)13-11-14-21(25)26(32)29(27(22)33)19-12-15-24(30)31/h11,13-14,16-17,28H,2-10,12,15,18-19H2,1H3,(H,30,31)
InChIKeyMTTZIVIOBJPRTG-UHFFFAOYSA-N
XLogP6.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid with MolForge

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Related Compounds

10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
CID 155537473

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid?
The IUPAC name of 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid (CID 171854350) is 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid.
What is the SMILES notation for 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid?
The canonical SMILES for 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid is CCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid?
The InChIKey is MTTZIVIOBJPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-2-3-4-5-6-7-8-9-10-18-28-23-17-16-22-25-20(23)13-11-14-21(25)26(32)29(27(22)33)19-12-15-24(30)31/h11,13-14,16-17,28H,2-10,12,15,18-19H2,1H3,(H,30,31).
What are the key properties of 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid?
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.24, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid is sourced from PubChem (CID 171854350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).