(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

C25H25N5O4 — CID 171527593

IUPAC(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1
InChIInChI=1S/C25H25N5O4/c1-34-18-8-6-17(7-9-18)22(31)10-11-24(33)30-14-12-29(13-15-30)21-16-20(27-28-25(21)26)19-4-2-3-5-23(19)32/h2-11,16,32H,12-15H2,1H3,(H2,26,28)/b11-10+
InChIKeyKBSAPXILKARMEB-ZHACJKMWSA-N
MW459.51 g/mol
LogP2.53
Rot. Bonds6

About (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione

(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (PubChem CID 171527593) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
PubChem CID171527593
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1
InChIInChI=1S/C25H25N5O4/c1-34-18-8-6-17(7-9-18)22(31)10-11-24(33)30-14-12-29(13-15-30)21-16-20(27-28-25(21)26)19-4-2-3-5-23(19)32/h2-11,16,32H,12-15H2,1H3,(H2,26,28)/b11-10+
InChIKeyKBSAPXILKARMEB-ZHACJKMWSA-N
XLogP2.53
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione (CID 171527593) is (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1.
What is the InChIKey of (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The InChIKey is KBSAPXILKARMEB-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-18-8-6-17(7-9-18)22(31)10-11-24(33)30-14-12-29(13-15-30)21-16-20(27-28-25(21)26)19-4-2-3-5-23(19)32/h2-11,16,32H,12-15H2,1H3,(H2,26,28)/b11-10+.
What are the key properties of (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
(E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione has a molecular weight of 459.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 171527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).