(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

C23H24ClN3O3 — CID 157315331

IUPAC(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESCN1CCN(c2cc(Cl)cc(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)c2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-26-9-11-27(12-10-26)21-14-17(13-18(24)15-21)23(30)8-6-20-4-2-3-19(25-20)5-7-22(29)16-28/h2-8,13-15,28H,9-12,16H2,1H3/b7-5+,8-6+
InChIKeyBDNHZWOTDWXOFR-KQQUZDAGSA-N
MW425.92 g/mol
LogP2.96
Rot. Bonds7

About (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (PubChem CID 157315331) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
PubChem CID157315331
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESCN1CCN(c2cc(Cl)cc(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)c2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-26-9-11-27(12-10-26)21-14-17(13-18(24)15-21)23(30)8-6-20-4-2-3-19(25-20)5-7-22(29)16-28/h2-8,13-15,28H,9-12,16H2,1H3/b7-5+,8-6+
InChIKeyBDNHZWOTDWXOFR-KQQUZDAGSA-N
XLogP2.96
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one with MolForge

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Related Compounds

3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244899
(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428358
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206525
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
(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
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244896
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (CID 157315331) is (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is CN1CCN(c2cc(Cl)cc(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)c2)CC1.
What is the InChIKey of (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The InChIKey is BDNHZWOTDWXOFR-KQQUZDAGSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-26-9-11-27(12-10-26)21-14-17(13-18(24)15-21)23(30)8-6-20-4-2-3-19(25-20)5-7-22(29)16-28/h2-8,13-15,28H,9-12,16H2,1H3/b7-5+,8-6+.
What are the key properties of (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one has a molecular weight of 425.92 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 157315331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).