[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C22H24N2O5 — CID 4280885

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(C)CNC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H24N2O5/c1-14(2)12-23-18(25)13-29-19(26)10-5-11-24-21(27)16-8-3-6-15-7-4-9-17(20(15)16)22(24)28/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,23,25)
InChIKeyPSYXIYBBTWLKNA-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.53
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 4280885) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID4280885
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCC(C)CNC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H24N2O5/c1-14(2)12-23-18(25)13-29-19(26)10-5-11-24-21(27)16-8-3-6-15-7-4-9-17(20(15)16)22(24)28/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,23,25)
InChIKeyPSYXIYBBTWLKNA-UHFFFAOYSA-N
XLogP2.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

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Related Compounds

[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-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16591431
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3944520
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4847981
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 4280885) is [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CC(C)CNC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is PSYXIYBBTWLKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)12-23-18(25)13-29-19(26)10-5-11-24-21(27)16-8-3-6-15-7-4-9-17(20(15)16)22(24)28/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 396.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 4280885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).