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

C118H116N18O14 — CID 161237129

IUPAC4-[(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
SMILESC.C.C.CC(C)(C)OC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.CCC(=O)O.CN(C)CC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(C(=O)CN)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(C=O)cc1.O=C1CCNCC1
InChIInChI=1S/C28H26N4O4.C27H25N5O3.C23H18N4O2.C21H15N3O.C8H5NO.C5H9NO.C3H6O2.3CH4/c1-28(2,3)36-27(35)31-16-25(33)32-17-23(12-19-4-8-21(14-29)9-5-19)26(34)24(18-32)13-20-6-10-22(15-30)11-7-20;1-31(2)18-25(33)30-15-26(34)32-16-23(11-19-3-7-21(13-28)8-4-19)27(35)24(17-32)12-20-5-9-22(14-29)10-6-20;24-11-18-5-1-16(2-6-18)9-20-14-27(22(28)13-26)15-21(23(20)29)10-17-3-7-19(12-25)8-4-17;22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16;9-5-7-1-3-8(6-10)4-2-7;7-5-1-3-6-4-2-5;1-2-3(4)5;;;/h4-13H,16-18H2,1-3H3,(H,31,35);3-12H,15-18H2,1-2H3,(H,30,33);1-10H,13-15,26H2;1-10,24H,13-14H2;1-4,6H;6H,1-4H2;2H2,1H3,(H,4,5);3*1H4/b23-12+,24-13+;23-11+,24-12+;20-9+,21-10+;19-9+,20-10+;;;;;;
InChIKeyUZNHALBMWJZFJF-KTLVSZTBSA-N
MW2010.34 g/mol
LogP14.85
Rot. Bonds17

About 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

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 (PubChem CID 161237129) has the molecular formula C118H116N18O14 and a molecular weight of 2010.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID161237129
Molecular FormulaC118H116N18O14
Molecular Weight2010.34 g/mol
Exact Mass2008.89
IUPAC Name4-[(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
SMILESC.C.C.CC(C)(C)OC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.CCC(=O)O.CN(C)CC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(C(=O)CN)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(C=O)cc1.O=C1CCNCC1
InChIInChI=1S/C28H26N4O4.C27H25N5O3.C23H18N4O2.C21H15N3O.C8H5NO.C5H9NO.C3H6O2.3CH4/c1-28(2,3)36-27(35)31-16-25(33)32-17-23(12-19-4-8-21(14-29)9-5-19)26(34)24(18-32)13-20-6-10-22(15-30)11-7-20;1-31(2)18-25(33)30-15-26(34)32-16-23(11-19-3-7-21(13-28)8-4-19)27(35)24(17-32)12-20-5-9-22(14-29)10-6-20;24-11-18-5-1-16(2-6-18)9-20-14-27(22(28)13-26)15-21(23(20)29)10-17-3-7-19(12-25)8-4-17;22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16;9-5-7-1-3-8(6-10)4-2-7;7-5-1-3-6-4-2-5;1-2-3(4)5;;;/h4-13H,16-18H2,1-3H3,(H,31,35);3-12H,15-18H2,1-2H3,(H,30,33);1-10H,13-15,26H2;1-10,24H,13-14H2;1-4,6H;6H,1-4H2;2H2,1H3,(H,4,5);3*1H4/b23-12+,24-13+;23-11+,24-12+;20-9+,21-10+;19-9+,20-10+;;;;;;
InChIKeyUZNHALBMWJZFJF-KTLVSZTBSA-N
XLogP14.85
TPSA535.51 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002010.34
LogP ≤ 514.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
CID 155421375
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl (3E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 155564477
tert-butyl (3E,5E)-3,5-bis(furan-3-ylmethylidene)-4-oxopiperidine-1-carboxylate
CID 162394976
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 69461110
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC(C)(C)OC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.CCC(=O)O.CN(C)CC(=O)NCC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.N#Cc1ccc(/C=C2\CN(C(=O)CN)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.N#Cc1ccc(C=O)cc1.O=C1CCNCC1.
What is the InChIKey of 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?
The InChIKey is UZNHALBMWJZFJF-KTLVSZTBSA-N. The full InChI is InChI=1S/C28H26N4O4.C27H25N5O3.C23H18N4O2.C21H15N3O.C8H5NO.C5H9NO.C3H6O2.3CH4/c1-28(2,3)36-27(35)31-16-25(33)32-17-23(12-19-4-8-21(14-29)9-5-19)26(34)24(18-32)13-20-6-10-22(15-30)11-7-20;1-31(2)18-25(33)30-15-26(34)32-16-23(11-19-3-7-21(13-28)8-4-19)27(35)24(17-32)12-20-5-9-22(14-29)10-6-20;24-11-18-5-1-16(2-6-18)9-20-14-27(22(28)13-26)15-21(23(20)29)10-17-3-7-19(12-25)8-4-17;22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16;9-5-7-1-3-8(6-10)4-2-7;7-5-1-3-6-4-2-5;1-2-3(4)5;;;/h4-13H,16-18H2,1-3H3,(H,31,35);3-12H,15-18H2,1-2H3,(H,30,33);1-10H,13-15,26H2;1-10,24H,13-14H2;1-4,6H;6H,1-4H2;2H2,1H3,(H,4,5);3*1H4/b23-12+,24-13+;23-11+,24-12+;20-9+,21-10+;19-9+,20-10+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2010.34 g/mol, XLogP of 14.85, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161237129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).