(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one

C33H30N4O3 — CID 52938981

IUPAC(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)ccc3O)CC2)cc1
InChIInChI=1S/C33H30N4O3/c38-31(12-5-25-3-1-15-34-22-25)27-7-10-30(11-8-27)37-19-17-36(18-20-37)24-29-21-28(9-14-33(29)40)32(39)13-6-26-4-2-16-35-23-26/h1-16,21-23,40H,17-20,24H2/b12-5+,13-6+
InChIKeyREAPIBQFQMGVIZ-BYDSPXIWSA-N
MW530.63 g/mol
LogP5.30
Rot. Bonds9

About (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 52938981) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID52938981
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)ccc3O)CC2)cc1
InChIInChI=1S/C33H30N4O3/c38-31(12-5-25-3-1-15-34-22-25)27-7-10-30(11-8-27)37-19-17-36(18-20-37)24-29-21-28(9-14-33(29)40)32(39)13-6-26-4-2-16-35-23-26/h1-16,21-23,40H,17-20,24H2/b12-5+,13-6+
InChIKeyREAPIBQFQMGVIZ-BYDSPXIWSA-N
XLogP5.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 52938981) is (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccnc4)ccc3O)CC2)cc1.
What is the InChIKey of (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is REAPIBQFQMGVIZ-BYDSPXIWSA-N. The full InChI is InChI=1S/C33H30N4O3/c38-31(12-5-25-3-1-15-34-22-25)27-7-10-30(11-8-27)37-19-17-36(18-20-37)24-29-21-28(9-14-33(29)40)32(39)13-6-26-4-2-16-35-23-26/h1-16,21-23,40H,17-20,24H2/b12-5+,13-6+.
What are the key properties of (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 530.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[[2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]methyl]piperazin-1-yl]phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 52938981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).