[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate

C27H22N4O5 — CID 155421375

IUPAC[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H22N4O5/c1-18(32)36-17-25(33)30-14-26(34)31-15-23(10-19-2-6-21(12-28)7-3-19)27(35)24(16-31)11-20-4-8-22(13-29)9-5-20/h2-11H,14-17H2,1H3,(H,30,33)/b23-10+,24-11+
InChIKeyHLUCAIBTYIDITJ-HIWNQQMRSA-N
MW482.50 g/mol
LogP1.99
Rot. Bonds6

About [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate

[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate (PubChem CID 155421375) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
PubChem CID155421375
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H22N4O5/c1-18(32)36-17-25(33)30-14-26(34)31-15-23(10-19-2-6-21(12-28)7-3-19)27(35)24(16-31)11-20-4-8-22(13-29)9-5-20/h2-11H,14-17H2,1H3,(H,30,33)/b23-10+,24-11+
InChIKeyHLUCAIBTYIDITJ-HIWNQQMRSA-N
XLogP1.99
TPSA140.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
CID 139477313
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(E)-[(5E)-1-(2-aminoacetyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;tert-butyl N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]carbamate;4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;4-formylbenzonitrile;methane;piperidin-4-one;propanoic acid
CID 161237129
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 153340430
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate (CID 155421375) is [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.
What is the InChIKey of [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate?
The InChIKey is HLUCAIBTYIDITJ-HIWNQQMRSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-18(32)36-17-25(33)30-14-26(34)31-15-23(10-19-2-6-21(12-28)7-3-19)27(35)24(16-31)11-20-4-8-22(13-29)9-5-20/h2-11H,14-17H2,1H3,(H,30,33)/b23-10+,24-11+.
What are the key properties of [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate?
[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate has a molecular weight of 482.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 155421375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).