(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

C28H27N3O3 — CID 67049516

IUPAC(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C28H27N3O3/c32-27(14-7-22-6-10-25(29-20-22)11-15-28(33)34)24-8-12-26(13-9-24)31-18-16-30(17-19-31)21-23-4-2-1-3-5-23/h1-15,20H,16-19,21H2,(H,33,34)/b14-7+,15-11+
InChIKeyKURCEAJYRPTJDP-LRDJDILRSA-N
MW453.54 g/mol
LogP4.40
Rot. Bonds8

About (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 67049516) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID67049516
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C28H27N3O3/c32-27(14-7-22-6-10-25(29-20-22)11-15-28(33)34)24-8-12-26(13-9-24)31-18-16-30(17-19-31)21-23-4-2-1-3-5-23/h1-15,20H,16-19,21H2,(H,33,34)/b14-7+,15-11+
InChIKeyKURCEAJYRPTJDP-LRDJDILRSA-N
XLogP4.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt
CID 67049462
(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)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 44817761
(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)-3-(2-phenylpyrimidin-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 55838600
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 123195161

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (CID 67049516) is (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C=C/C(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cn1.
What is the InChIKey of (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is KURCEAJYRPTJDP-LRDJDILRSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(14-7-22-6-10-25(29-20-22)11-15-28(33)34)24-8-12-26(13-9-24)31-18-16-30(17-19-31)21-23-4-2-1-3-5-23/h1-15,20H,16-19,21H2,(H,33,34)/b14-7+,15-11+.
What are the key properties of (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67049516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).