4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C28H34N4O2 — CID 155407396

IUPAC4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C28H34N4O2/c1-27-11-5-12-28(2,18-27)17-21(16-27)32(4)25-9-8-23(29-30-25)22-7-6-19(14-24(22)33)20-10-13-31(3)26(34)15-20/h6-10,13-15,21,33H,5,11-12,16-18H2,1-4H3/t21?,27-,28+
InChIKeyBDTAPOHSBMHFHX-FCPZWOJKSA-N
MW458.61 g/mol
LogP5.40
Rot. Bonds4

About 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 155407396) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID155407396
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C28H34N4O2/c1-27-11-5-12-28(2,18-27)17-21(16-27)32(4)25-9-8-23(29-30-25)22-7-6-19(14-24(22)33)20-10-13-31(3)26(34)15-20/h6-10,13-15,21,33H,5,11-12,16-18H2,1-4H3/t21?,27-,28+
InChIKeyBDTAPOHSBMHFHX-FCPZWOJKSA-N
XLogP5.40
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 155409166
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 154987984
4-[4-[6-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167369547
4-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-1,6-dimethylpyridin-2-one
CID 154988068
5-[3-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-1H-pyridin-2-one
CID 136633798
5-(1-methylimidazol-2-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 153483461
4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
CID 154987910
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 154983385
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154987905
4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 136626078

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 155407396) is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1ccc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2.
What is the InChIKey of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is BDTAPOHSBMHFHX-FCPZWOJKSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-27-11-5-12-28(2,18-27)17-21(16-27)32(4)25-9-8-23(29-30-25)22-7-6-19(14-24(22)33)20-10-13-31(3)26(34)15-20/h6-10,13-15,21,33H,5,11-12,16-18H2,1-4H3/t21?,27-,28+.
What are the key properties of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 155407396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).