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

C26H29N3O7 — CID 27929428

IUPACethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C26H29N3O7/c1-2-35-26(34)28-14-11-18(12-15-28)27-21(30)16-36-22(31)10-5-13-29-24(32)19-8-3-6-17-7-4-9-20(23(17)19)25(29)33/h3-4,6-9,18H,2,5,10-16H2,1H3,(H,27,30)
InChIKeyUFJYOOUEJWPVIS-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.50
Rot. Bonds8

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

ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate (PubChem CID 27929428) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
PubChem CID27929428
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Nameethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C26H29N3O7/c1-2-35-26(34)28-14-11-18(12-15-28)27-21(30)16-36-22(31)10-5-13-29-24(32)19-8-3-6-17-7-4-9-20(23(17)19)25(29)33/h3-4,6-9,18H,2,5,10-16H2,1H3,(H,27,30)
InChIKeyUFJYOOUEJWPVIS-UHFFFAOYSA-N
XLogP2.50
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
(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
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 46532388
prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 108562084
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184856
[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
ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 55398630
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate (CID 27929428) is ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is UFJYOOUEJWPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-2-35-26(34)28-14-11-18(12-15-28)27-21(30)16-36-22(31)10-5-13-29-24(32)19-8-3-6-17-7-4-9-20(23(17)19)25(29)33/h3-4,6-9,18H,2,5,10-16H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 27929428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).