ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate

C24H26N2O5 — CID 4807784

IUPACethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C24H26N2O5/c1-2-31-24(30)17-11-14-25(15-12-17)20(27)10-5-13-26-22(28)18-8-3-6-16-7-4-9-19(21(16)18)23(26)29/h3-4,6-9,17H,2,5,10-15H2,1H3
InChIKeyCXYVEICXCYYEPC-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.02
Rot. Bonds6

About ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate

ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate (PubChem CID 4807784) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
PubChem CID4807784
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C24H26N2O5/c1-2-31-24(30)17-11-14-25(15-12-17)20(27)10-5-13-26-22(28)18-8-3-6-16-7-4-9-19(21(16)18)23(26)29/h3-4,6-9,17H,2,5,10-15H2,1H3
InChIKeyCXYVEICXCYYEPC-UHFFFAOYSA-N
XLogP3.02
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate 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

ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3944520
2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 55646044
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2877226
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-oxo-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 27445775
2-[4-oxo-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 46613632
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 40783636
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 40783637
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate (CID 4807784) is ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate?
The InChIKey is CXYVEICXCYYEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-31-24(30)17-11-14-25(15-12-17)20(27)10-5-13-26-22(28)18-8-3-6-16-7-4-9-19(21(16)18)23(26)29/h3-4,6-9,17H,2,5,10-15H2,1H3.
What are the key properties of ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate?
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4807784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).