[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C27H26N2O6 — CID 55419154

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C27H26N2O6/c1-16-12-13-22(34-3)21(15-16)28-25(31)17(2)35-23(30)11-6-14-29-26(32)19-9-4-7-18-8-5-10-20(24(18)19)27(29)33/h4-5,7-10,12-13,15,17H,6,11,14H2,1-3H3,(H,28,31)
InChIKeyJFXZQCXEEZBITD-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.10
Rot. Bonds8

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 55419154) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID55419154
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C27H26N2O6/c1-16-12-13-22(34-3)21(15-16)28-25(31)17(2)35-23(30)11-6-14-29-26(32)19-9-4-7-18-8-5-10-20(24(18)19)27(29)33/h4-5,7-10,12-13,15,17H,6,11,14H2,1-3H3,(H,28,31)
InChIKeyJFXZQCXEEZBITD-UHFFFAOYSA-N
XLogP4.10
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184856
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 25337981
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308275
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 31459467
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(2-methoxy-5-methylphenyl)butanamide
CID 4604522
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
(3-acetamidophenyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 8874068

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 55419154) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is JFXZQCXEEZBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16-12-13-22(34-3)21(15-16)28-25(31)17(2)35-23(30)11-6-14-29-26(32)19-9-4-7-18-8-5-10-20(24(18)19)27(29)33/h4-5,7-10,12-13,15,17H,6,11,14H2,1-3H3,(H,28,31).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 474.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 55419154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).