5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C24H27N5O2 — CID 154983385

IUPAC5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C24H27N5O2/c1-28-14-16(4-10-24(28)31)15-3-7-20(22(30)11-15)21-8-9-23(27-26-21)29(2)19-12-17-5-6-18(13-19)25-17/h3-4,7-11,14,17-19,25,30H,5-6,12-13H2,1-2H3/t17-,18+,19?
InChIKeyIOFDUAVAEDIYJV-DFNIBXOVSA-N
MW417.51 g/mol
LogP2.93
Rot. Bonds4

About 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 154983385) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID154983385
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C24H27N5O2/c1-28-14-16(4-10-24(28)31)15-3-7-20(22(30)11-15)21-8-9-23(27-26-21)29(2)19-12-17-5-6-18(13-19)25-17/h3-4,7-11,14,17-19,25,30H,5-6,12-13H2,1-2H3/t17-,18+,19?
InChIKeyIOFDUAVAEDIYJV-DFNIBXOVSA-N
XLogP2.93
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 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) is 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is IOFDUAVAEDIYJV-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-14-16(4-10-24(28)31)15-3-7-20(22(30)11-15)21-8-9-23(27-26-21)29(2)19-12-17-5-6-18(13-19)25-17/h3-4,7-11,14,17-19,25,30H,5-6,12-13H2,1-2H3/t17-,18+,19?.
What are the key properties of 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 417.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154983385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).