(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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Related Compounds

Gne-064
CID 137029447
US10308614, Example 150
CID 137029373
US10308614, Example 132
CID 137029390
US10308614, Example 4
CID 137029408
US10308614, Example 149
CID 137029421
US10308614, Example 64
CID 137029448
1-((2R,6R)-4-(3-amino-
CID 137029449
US10308614, Example 62
CID 137029454
US10308614, Example 127
CID 137029466
US10308614, Example 61
CID 137029469
US10308614, Example 130
CID 137029487
US10308614, Example 139
CID 137029490

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).