3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

C28H28N4O3 — CID 74428358

IUPAC3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cccc(C=CC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1)NO
InChIInChI=1S/C28H28N4O3/c33-27(15-11-24-7-4-8-25(29-24)12-16-28(34)30-35)23-9-13-26(14-10-23)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-16,35H,17-21H2,(H,30,34)
InChIKeyWYEOSCCAOBGWRG-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.82
Rot. Bonds8

About 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 74428358) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID74428358
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cccc(C=CC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1)NO
InChIInChI=1S/C28H28N4O3/c33-27(15-11-24-7-4-8-25(29-24)12-16-28(34)30-35)23-9-13-26(14-10-23)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-16,35H,17-21H2,(H,30,34)
InChIKeyWYEOSCCAOBGWRG-UHFFFAOYSA-N
XLogP3.82
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552937
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
3-[6-[3-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428970
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25205735
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 74428358) is 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cccc(C=CC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n1)NO.
What is the InChIKey of 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is WYEOSCCAOBGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-27(15-11-24-7-4-8-25(29-24)12-16-28(34)30-35)23-9-13-26(14-10-23)32-19-17-31(18-20-32)21-22-5-2-1-3-6-22/h1-16,35H,17-21H2,(H,30,34).
What are the key properties of 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 74428358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).