2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol

C22H28N4O — CID 139373785

IUPAC2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol
SMILESC=CC(/C=C/c1cnc2cc(O)ccc2n1)=C(/C)N(C)C1CCN(C)CC1
InChIInChI=1S/C22H28N4O/c1-5-17(16(2)26(4)19-10-12-25(3)13-11-19)6-7-18-15-23-22-14-20(27)8-9-21(22)24-18/h5-9,14-15,19,27H,1,10-13H2,2-4H3/b7-6+,17-16+
InChIKeyVIQXFVXYJMYBEB-QQIRETTESA-N
MW364.49 g/mol
LogP3.83
Rot. Bonds5

About 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol

2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol (PubChem CID 139373785) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol.

Molecular Properties

Compound Name2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol
PubChem CID139373785
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol
SMILESC=CC(/C=C/c1cnc2cc(O)ccc2n1)=C(/C)N(C)C1CCN(C)CC1
InChIInChI=1S/C22H28N4O/c1-5-17(16(2)26(4)19-10-12-25(3)13-11-19)6-7-18-15-23-22-14-20(27)8-9-21(22)24-18/h5-9,14-15,19,27H,1,10-13H2,2-4H3/b7-6+,17-16+
InChIKeyVIQXFVXYJMYBEB-QQIRETTESA-N
XLogP3.83
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol?
The IUPAC name of 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol (CID 139373785) is 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol.
What is the SMILES notation for 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol?
The canonical SMILES for 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol is C=CC(/C=C/c1cnc2cc(O)ccc2n1)=C(/C)N(C)C1CCN(C)CC1.
What is the InChIKey of 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol?
The InChIKey is VIQXFVXYJMYBEB-QQIRETTESA-N. The full InChI is InChI=1S/C22H28N4O/c1-5-17(16(2)26(4)19-10-12-25(3)13-11-19)6-7-18-15-23-22-14-20(27)8-9-21(22)24-18/h5-9,14-15,19,27H,1,10-13H2,2-4H3/b7-6+,17-16+.
What are the key properties of 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol?
2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol has a molecular weight of 364.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-3-ethenyl-4-[methyl-(1-methylpiperidin-4-yl)amino]penta-1,3-dienyl]quinoxalin-6-ol is sourced from PubChem (CID 139373785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).