methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate

C25H22N2O5 — CID 4810758

IUPACmethyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-32-25(31)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3,(H,26,28)
InChIKeyMQTMVBXZEJENSD-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate

methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate (PubChem CID 4810758) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
PubChem CID4810758
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namemethyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-32-25(31)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3,(H,26,28)
InChIKeyMQTMVBXZEJENSD-UHFFFAOYSA-N
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate with MolForge

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]butanamide
CID 46454052
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 37398807
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42987393
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594242
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate (CID 4810758) is methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate?
The InChIKey is MQTMVBXZEJENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-32-25(31)18-12-10-16(11-13-18)15-26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13H,4,9,14-15H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate?
methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate is sourced from PubChem (CID 4810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).