(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

C23H26N6O3 — CID 121113797

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4ccnc4C)nn3)CC2)cc1OC
InChIInChI=1S/C23H26N6O3/c1-17-24-10-11-29(17)22-8-7-21(25-26-22)27-12-14-28(15-13-27)23(30)9-5-18-4-6-19(31-2)20(16-18)32-3/h4-11,16H,12-15H2,1-3H3/b9-5+
InChIKeyFWITVEJUURIQKN-WEVVVXLNSA-N
MW434.50 g/mol
LogP2.35
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121113797) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID121113797
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4ccnc4C)nn3)CC2)cc1OC
InChIInChI=1S/C23H26N6O3/c1-17-24-10-11-29(17)22-8-7-21(25-26-22)27-12-14-28(15-13-27)23(30)9-5-18-4-6-19(31-2)20(16-18)32-3/h4-11,16H,12-15H2,1-3H3/b9-5+
InChIKeyFWITVEJUURIQKN-WEVVVXLNSA-N
XLogP2.35
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 121113923
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121145922
(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113864
[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121113744
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122349367
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(3,4-dimethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121113754

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 121113797) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3ccc(-n4ccnc4C)nn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FWITVEJUURIQKN-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-17-24-10-11-29(17)22-8-7-21(25-26-22)27-12-14-28(15-13-27)23(30)9-5-18-4-6-19(31-2)20(16-18)32-3/h4-11,16H,12-15H2,1-3H3/b9-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 434.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121113797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).