4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol

C40H36N12O3+2 — CID 137072122

IUPAC4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol
SMILESCNc1ccc2ncc(-c3cc(-[n+]4cc(-c5cc(-[n+]6cc(-c7cccc(O)c7)n7nc(NC)ccc76)ccc5O)n5nc(NC)ccc54)ccc3OC)n2n1
InChIInChI=1S/C40H34N12O3/c1-41-35-12-15-38-44-21-30(50(38)45-35)29-20-26(9-11-34(29)55-4)49-23-32(52-40(49)17-14-37(43-3)47-52)28-19-25(8-10-33(28)54)48-22-31(24-6-5-7-27(53)18-24)51-39(48)16-13-36(42-2)46-51/h5-23H,1-4H3,(H3-2,41,42,43,45,46,47,53,54)/p+2
InChIKeyWDCZUBQPPQYPFI-UHFFFAOYSA-P
MW732.81 g/mol
LogP5.12
Rot. Bonds9

About 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol

4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol (PubChem CID 137072122) has the molecular formula C40H36N12O3+2 and a molecular weight of 732.81 g/mol. Its IUPAC name is 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol.

Molecular Properties

Compound Name4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol
PubChem CID137072122
Molecular FormulaC40H36N12O3+2
Molecular Weight732.81 g/mol
Exact Mass732.30
IUPAC Name4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol
SMILESCNc1ccc2ncc(-c3cc(-[n+]4cc(-c5cc(-[n+]6cc(-c7cccc(O)c7)n7nc(NC)ccc76)ccc5O)n5nc(NC)ccc54)ccc3OC)n2n1
InChIInChI=1S/C40H34N12O3/c1-41-35-12-15-38-44-21-30(50(38)45-35)29-20-26(9-11-34(29)55-4)49-23-32(52-40(49)17-14-37(43-3)47-52)28-19-25(8-10-33(28)54)48-22-31(24-6-5-7-27(53)18-24)51-39(48)16-13-36(42-2)46-51/h5-23H,1-4H3,(H3-2,41,42,43,45,46,47,53,54)/p+2
InChIKeyWDCZUBQPPQYPFI-UHFFFAOYSA-P
XLogP5.12
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol with MolForge

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Related Compounds

7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887391
1-Methyl-4-(((3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)piperidin-4-ol
CID 66598069
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-piperazin-1-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525359
6-(3-methoxyphenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71525986
(S)-(1-(2-((1-(4-methoxy-3-(trifluoromethyl)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137363522
(S)-(1-(4-((1-(4-methoxy-3-(trifluoromethyl)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 153526641
US11834453, Example 308
CID 167318540

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol?
The IUPAC name of 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol (CID 137072122) is 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol.
What is the SMILES notation for 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol?
The canonical SMILES for 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol is CNc1ccc2ncc(-c3cc(-[n+]4cc(-c5cc(-[n+]6cc(-c7cccc(O)c7)n7nc(NC)ccc76)ccc5O)n5nc(NC)ccc54)ccc3OC)n2n1.
What is the InChIKey of 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol?
The InChIKey is WDCZUBQPPQYPFI-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H34N12O3/c1-41-35-12-15-38-44-21-30(50(38)45-35)29-20-26(9-11-34(29)55-4)49-23-32(52-40(49)17-14-37(43-3)47-52)28-19-25(8-10-33(28)54)48-22-31(24-6-5-7-27(53)18-24)51-39(48)16-13-36(42-2)46-51/h5-23H,1-4H3,(H3-2,41,42,43,45,46,47,53,54)/p+2.
What are the key properties of 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol?
4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol has a molecular weight of 732.81 g/mol, XLogP of 5.12, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxyphenyl)-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-1-yl]-2-[1-[4-methoxy-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-6-(methylamino)imidazo[1,2-b]pyridazin-1-ium-3-yl]phenol is sourced from PubChem (CID 137072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).