N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide

C25H29N3O3 — CID 91596499

IUPACN-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)NO)c3)cc2)C[C@H](C)N1C
InChIInChI=1S/C25H29N3O3/c1-18-16-28(17-19(2)27(18)3)23-11-9-22(10-12-23)24(29)13-7-20-5-4-6-21(15-20)8-14-25(30)26-31/h4-15,18-19,31H,16-17H2,1-3H3,(H,26,30)/t18-,19+
InChIKeyOHNNRHLJVTVPFH-KDURUIRLSA-N
MW419.53 g/mol
LogP3.63
Rot. Bonds6

About N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide

N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide (PubChem CID 91596499) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
PubChem CID91596499
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)NO)c3)cc2)C[C@H](C)N1C
InChIInChI=1S/C25H29N3O3/c1-18-16-28(17-19(2)27(18)3)23-11-9-22(10-12-23)24(29)13-7-20-5-4-6-21(15-20)8-14-25(30)26-31/h4-15,18-19,31H,16-17H2,1-3H3,(H,26,30)/t18-,19+
InChIKeyOHNNRHLJVTVPFH-KDURUIRLSA-N
XLogP3.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25206853
(E)-3-[6-[(E)-3-[4-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25206038
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(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
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
CID 44555326
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]phenyl]prop-2-enamide
CID 25206524
3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688449
(E)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064
(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
(E)-N-hydroxy-3-[1-methyl-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11337741
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide (CID 91596499) is N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide is C[C@@H]1CN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)NO)c3)cc2)C[C@H](C)N1C.
What is the InChIKey of N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is OHNNRHLJVTVPFH-KDURUIRLSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-16-28(17-19(2)27(18)3)23-11-9-22(10-12-23)24(29)13-7-20-5-4-6-21(15-20)8-14-25(30)26-31/h4-15,18-19,31H,16-17H2,1-3H3,(H,26,30)/t18-,19+.
What are the key properties of N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide?
N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91596499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).