4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane

C21H28N4O4 — CID 170978871

IUPAC4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC4(CNC4)C3)cc2C1=O
InChIInChI=1S/C19H22N4O4.C2H6/c1-20-16(25)5-3-13(7-24)23-17(26)14-4-2-12(6-15(14)18(23)27)22-10-19(11-22)8-21-9-19;1-2/h2,4,6-7,13,21H,3,5,8-11H2,1H3,(H,20,25);1-2H3
InChIKeyIGCFCLRLECOKBH-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.81
Rot. Bonds6

About 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane

4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane (PubChem CID 170978871) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane.

Molecular Properties

Compound Name4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
PubChem CID170978871
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC4(CNC4)C3)cc2C1=O
InChIInChI=1S/C19H22N4O4.C2H6/c1-20-16(25)5-3-13(7-24)23-17(26)14-4-2-12(6-15(14)18(23)27)22-10-19(11-22)8-21-9-19;1-2/h2,4,6-7,13,21H,3,5,8-11H2,1H3,(H,20,25);1-2H3
InChIKeyIGCFCLRLECOKBH-UHFFFAOYSA-N
XLogP0.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 166921461
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 156711632
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155752229
4-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-N-methyl-5-oxopentanamide
CID 172569732
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167063486
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The IUPAC name of 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane (CID 170978871) is 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane.
What is the SMILES notation for 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The canonical SMILES for 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane is CC.CNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CC4(CNC4)C3)cc2C1=O.
What is the InChIKey of 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The InChIKey is IGCFCLRLECOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4.C2H6/c1-20-16(25)5-3-13(7-24)23-17(26)14-4-2-12(6-15(14)18(23)27)22-10-19(11-22)8-21-9-19;1-2/h2,4,6-7,13,21H,3,5,8-11H2,1H3,(H,20,25);1-2H3.
What are the key properties of 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane has a molecular weight of 400.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane is sourced from PubChem (CID 170978871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).