(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C26H25N5O6 — CID 5329267

IUPAC(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C26H25N5O6/c27-15-19(11-17-1-3-21(32)23(34)13-17)25(36)29-5-6-30-7-9-31(10-8-30)26(37)20(16-28)12-18-2-4-22(33)24(35)14-18/h1-4,11-14,32-35H,5-10H2,(H,29,36)/b19-11+,20-12+
InChIKeyVUEAWOKXEQLRJW-AYKLPDECSA-N
MW503.52 g/mol
LogP1.28
Rot. Bonds7

About (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5329267) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5329267
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C26H25N5O6/c27-15-19(11-17-1-3-21(32)23(34)13-17)25(36)29-5-6-30-7-9-31(10-8-30)26(37)20(16-28)12-18-2-4-22(33)24(35)14-18/h1-4,11-14,32-35H,5-10H2,(H,29,36)/b19-11+,20-12+
InChIKeyVUEAWOKXEQLRJW-AYKLPDECSA-N
XLogP1.28
TPSA181.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid
CID 68637846
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
CID 122581209
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5329267) is (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is VUEAWOKXEQLRJW-AYKLPDECSA-N. The full InChI is InChI=1S/C26H25N5O6/c27-15-19(11-17-1-3-21(32)23(34)13-17)25(36)29-5-6-30-7-9-31(10-8-30)26(37)20(16-28)12-18-2-4-22(33)24(35)14-18/h1-4,11-14,32-35H,5-10H2,(H,29,36)/b19-11+,20-12+.
What are the key properties of (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 503.52 g/mol, XLogP of 1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5329267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).