5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol

C26H27N5O2 — CID 171586071

IUPAC5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nnc(N[C@@H]4CCCN(C5COC5)C4)cc3C)c(O)c2)cc1
InChIInChI=1S/C26H27N5O2/c1-17-12-25(28-21-4-3-11-31(14-21)22-15-33-16-22)29-30-26(17)23-10-7-19(13-24(23)32)18-5-8-20(27-2)9-6-18/h5-10,12-13,21-22,32H,3-4,11,14-16H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyJOEOCANIVPWPQF-OAQYLSRUSA-N
MW441.54 g/mol
LogP4.65
Rot. Bonds5

About 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol

5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol (PubChem CID 171586071) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
PubChem CID171586071
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nnc(N[C@@H]4CCCN(C5COC5)C4)cc3C)c(O)c2)cc1
InChIInChI=1S/C26H27N5O2/c1-17-12-25(28-21-4-3-11-31(14-21)22-15-33-16-22)29-30-26(17)23-10-7-19(13-24(23)32)18-5-8-20(27-2)9-6-18/h5-10,12-13,21-22,32H,3-4,11,14-16H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyJOEOCANIVPWPQF-OAQYLSRUSA-N
XLogP4.65
TPSA74.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclohexen-1-yl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170442606
5-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170442389
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
5-[6-[(1-cyclobutylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170442079
5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
CID 170443209
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
CID 171837833
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The IUPAC name of 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol (CID 171586071) is 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol is [C-]#[N+]c1ccc(-c2ccc(-c3nnc(N[C@@H]4CCCN(C5COC5)C4)cc3C)c(O)c2)cc1.
What is the InChIKey of 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
The InChIKey is JOEOCANIVPWPQF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-12-25(28-21-4-3-11-31(14-21)22-15-33-16-22)29-30-26(17)23-10-7-19(13-24(23)32)18-5-8-20(27-2)9-6-18/h5-10,12-13,21-22,32H,3-4,11,14-16H2,1H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol?
5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol has a molecular weight of 441.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanophenyl)-2-[4-methyl-6-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 171586071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).