(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide

C23H26N4O3 — CID 24757063

IUPAC(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCN1CCN(Cc2cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)nc3)c2)CC1
InChIInChI=1S/C23H26N4O3/c1-26-11-13-27(14-12-26)17-19-3-2-4-20(15-19)22(28)9-6-18-5-7-21(24-16-18)8-10-23(29)25-30/h2-10,15-16,30H,11-14,17H2,1H3,(H,25,29)/b9-6+,10-8+
InChIKeyAYOQEBFRSORRFT-OAMUUVBCSA-N
MW406.49 g/mol
LogP2.24
Rot. Bonds7

About (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide

(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide (PubChem CID 24757063) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
PubChem CID24757063
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCN1CCN(Cc2cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)nc3)c2)CC1
InChIInChI=1S/C23H26N4O3/c1-26-11-13-27(14-12-26)17-19-3-2-4-20(15-19)22(28)9-6-18-5-7-21(24-16-18)8-10-23(29)25-30/h2-10,15-16,30H,11-14,17H2,1H3,(H,25,29)/b9-6+,10-8+
InChIKeyAYOQEBFRSORRFT-OAMUUVBCSA-N
XLogP2.24
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide (CID 24757063) is (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide is CN1CCN(Cc2cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)nc3)c2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is AYOQEBFRSORRFT-OAMUUVBCSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-11-13-27(14-12-26)17-19-3-2-4-20(15-19)22(28)9-6-18-5-7-21(24-16-18)8-10-23(29)25-30/h2-10,15-16,30H,11-14,17H2,1H3,(H,25,29)/b9-6+,10-8+.
What are the key properties of (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide?
(E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 406.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[5-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24757063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).