2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one

C24H27N3O3 — CID 110234405

IUPAC2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(CN2C3CCC2CC(O)(Cn2nc(-c4ccccc4)ccc2=O)C3)o1
InChIInChI=1S/C24H27N3O3/c1-17-7-10-21(30-17)15-26-19-8-9-20(26)14-24(29,13-19)16-27-23(28)12-11-22(25-27)18-5-3-2-4-6-18/h2-7,10-12,19-20,29H,8-9,13-16H2,1H3
InChIKeyXHNSBZMBOWXYLY-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.37
Rot. Bonds5

About 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one

2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 110234405) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID110234405
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(CN2C3CCC2CC(O)(Cn2nc(-c4ccccc4)ccc2=O)C3)o1
InChIInChI=1S/C24H27N3O3/c1-17-7-10-21(30-17)15-26-19-8-9-20(26)14-24(29,13-19)16-27-23(28)12-11-22(25-27)18-5-3-2-4-6-18/h2-7,10-12,19-20,29H,8-9,13-16H2,1H3
InChIKeyXHNSBZMBOWXYLY-UHFFFAOYSA-N
XLogP3.37
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one (CID 110234405) is 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one is Cc1ccc(CN2C3CCC2CC(O)(Cn2nc(-c4ccccc4)ccc2=O)C3)o1.
What is the InChIKey of 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is XHNSBZMBOWXYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-7-10-21(30-17)15-26-19-8-9-20(26)14-24(29,13-19)16-27-23(28)12-11-22(25-27)18-5-3-2-4-6-18/h2-7,10-12,19-20,29H,8-9,13-16H2,1H3.
What are the key properties of 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one?
2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 405.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 110234405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).