6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione

C23H25N3O4 — CID 74319464

IUPAC6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
SMILESCOc1ccc(C=CC(=O)C=CC(=O)N2CCN(c3ccncc3)CC2)cc1OC
InChIInChI=1S/C23H25N3O4/c1-29-21-7-4-18(17-22(21)30-2)3-5-20(27)6-8-23(28)26-15-13-25(14-16-26)19-9-11-24-12-10-19/h3-12,17H,13-16H2,1-2H3
InChIKeyZPTQWOANACSMEQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.59
Rot. Bonds7

About 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione

6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione (PubChem CID 74319464) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
PubChem CID74319464
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
SMILESCOc1ccc(C=CC(=O)C=CC(=O)N2CCN(c3ccncc3)CC2)cc1OC
InChIInChI=1S/C23H25N3O4/c1-29-21-7-4-18(17-22(21)30-2)3-5-20(27)6-8-23(28)26-15-13-25(14-16-26)19-9-11-24-12-10-19/h3-12,17H,13-16H2,1-2H3
InChIKeyZPTQWOANACSMEQ-UHFFFAOYSA-N
XLogP2.59
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(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
(2E,5E)-6-(3,4-dimethoxyphenyl)-4-imino-1-(4-methylpiperazin-1-yl)hexa-2,5-dien-1-one
CID 89013625
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione (CID 74319464) is 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione is COc1ccc(C=CC(=O)C=CC(=O)N2CCN(c3ccncc3)CC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione?
The InChIKey is ZPTQWOANACSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-21-7-4-18(17-22(21)30-2)3-5-20(27)6-8-23(28)26-15-13-25(14-16-26)19-9-11-24-12-10-19/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione?
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione has a molecular weight of 407.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione is sourced from PubChem (CID 74319464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).