1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone

C25H26N6O2 — CID 59339024

IUPAC1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)C1
InChIInChI=1S/C25H26N6O2/c32-21-10-8-19(9-11-21)15-24-28-27-23-13-12-22(29-31(23)24)26-20-7-4-14-30(17-20)25(33)16-18-5-2-1-3-6-18/h1-3,5-6,8-13,20,32H,4,7,14-17H2,(H,26,29)
InChIKeyFFMAFMICPUFUOX-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone

1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone (PubChem CID 59339024) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone
PubChem CID59339024
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)C1
InChIInChI=1S/C25H26N6O2/c32-21-10-8-19(9-11-21)15-24-28-27-23-13-12-22(29-31(23)24)26-20-7-4-14-30(17-20)25(33)16-18-5-2-1-3-6-18/h1-3,5-6,8-13,20,32H,4,7,14-17H2,(H,26,29)
InChIKeyFFMAFMICPUFUOX-UHFFFAOYSA-N
XLogP3.07
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

2-phenyl-1-[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]piperidin-1-yl]ethanone
CID 141133490
2-phenyl-1-[3-(pyrazin-2-ylamino)pyrrolidin-1-yl]ethanone
CID 167905138
2-methyl-N-[1-(2-phenylacetyl)piperidin-3-yl]propanamide
CID 127187955
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 62372342
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid
CID 122013601
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
4-[[6-[(6-methylpyridazin-3-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 143479687
N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
2-(2-hydroxyphenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 80740895

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone (CID 59339024) is 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(Nc2ccc3nnc(Cc4ccc(O)cc4)n3n2)C1.
What is the InChIKey of 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone?
The InChIKey is FFMAFMICPUFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-21-10-8-19(9-11-21)15-24-28-27-23-13-12-22(29-31(23)24)26-20-7-4-14-30(17-20)25(33)16-18-5-2-1-3-6-18/h1-3,5-6,8-13,20,32H,4,7,14-17H2,(H,26,29).
What are the key properties of 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone?
1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone has a molecular weight of 442.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59339024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).