(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride

C22H24ClN3O3 — CID 44554331

IUPAC(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cccc(/C=C/C(=O)N2CCC[C@@H](c3ccccc3)C2)n1)NO
InChIInChI=1S/C22H23N3O3.ClH/c26-21(24-28)13-11-19-9-4-10-20(23-19)12-14-22(27)25-15-5-8-18(16-25)17-6-2-1-3-7-17;/h1-4,6-7,9-14,18,28H,5,8,15-16H2,(H,24,26);1H/b13-11+,14-12+;/t18-;/m1./s1
InChIKeyYBFCZDPDQMXHAG-XQOQYVGYSA-N
MW413.91 g/mol
LogP3.44
Rot. Bonds5

About (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride (PubChem CID 44554331) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
PubChem CID44554331
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cccc(/C=C/C(=O)N2CCC[C@@H](c3ccccc3)C2)n1)NO
InChIInChI=1S/C22H23N3O3.ClH/c26-21(24-28)13-11-19-9-4-10-20(23-19)12-14-22(27)25-15-5-8-18(16-25)17-6-2-1-3-7-17;/h1-4,6-7,9-14,18,28H,5,8,15-16H2,(H,24,26);1H/b13-11+,14-12+;/t18-;/m1./s1
InChIKeyYBFCZDPDQMXHAG-XQOQYVGYSA-N
XLogP3.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-hydroxy-3-[6-[(E)-3-oxo-3-(3-phenylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553807
N-hydroxy-3-[6-[3-[3-(3-methylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067604
N-hydroxy-3-[6-[3-(3-naphthalen-2-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067653
N-hydroxy-3-[6-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067881
N-hydroxy-3-[6-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067879
(E)-N-hydroxy-3-[6-[(E)-3-(3-naphthalen-1-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44553479
N-hydroxy-3-[6-[3-(3-naphthalen-1-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 75067607
(E)-N-hydroxy-3-[6-[(E)-3-(4-methyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553989
N-hydroxy-3-[6-[3-oxo-3-(2-phenylpiperidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067710
(E)-3-[6-[(E)-3-(4-acetyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44554156
(E)-3-[6-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552941
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride (CID 44554331) is (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1cccc(/C=C/C(=O)N2CCC[C@@H](c3ccccc3)C2)n1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The InChIKey is YBFCZDPDQMXHAG-XQOQYVGYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c26-21(24-28)13-11-19-9-4-10-20(23-19)12-14-22(27)25-15-5-8-18(16-25)17-6-2-1-3-7-17;/h1-4,6-7,9-14,18,28H,5,8,15-16H2,(H,24,26);1H/b13-11+,14-12+;/t18-;/m1./s1.
What are the key properties of (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44554331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).