[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C18H17N3O5 — CID 98604261

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N3O5/c1-11(20)14(9-19)15(22)10-26-16(23)7-4-8-21-17(24)12-5-2-3-6-13(12)18(21)25/h2-3,5-6H,4,7-8,10,20H2,1H3/b14-11-
InChIKeyPDQLNCNFXKEEQB-KAMYIIQDSA-N
MW355.35 g/mol
LogP0.93
Rot. Bonds7

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 98604261) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID98604261
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N3O5/c1-11(20)14(9-19)15(22)10-26-16(23)7-4-8-21-17(24)12-5-2-3-6-13(12)18(21)25/h2-3,5-6H,4,7-8,10,20H2,1H3/b14-11-
InChIKeyPDQLNCNFXKEEQB-KAMYIIQDSA-N
XLogP0.93
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 6236216
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
CID 5022752
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42901734
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317694
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40629225
methylsulfanylmethyl 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 10829605
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 98604261) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is C/C(N)=C(\C#N)C(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is PDQLNCNFXKEEQB-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(20)14(9-19)15(22)10-26-16(23)7-4-8-21-17(24)12-5-2-3-6-13(12)18(21)25/h2-3,5-6H,4,7-8,10,20H2,1H3/b14-11-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 355.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 98604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).