[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C24H33NO7S — CID 54140527

IUPAC[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(OCC(O)CN2CCOCC2)cc1
InChIInChI=1S/C24H33NO7S/c1-23(2)21-7-8-24(23,16-33(28,29)30)22(27)20(21)13-17-3-5-19(6-4-17)32-15-18(26)14-25-9-11-31-12-10-25/h3-6,13,18,21,26H,7-12,14-16H2,1-2H3,(H,28,29,30)
InChIKeyOATRZGZPEGFSEE-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.04
Rot. Bonds8

About [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 54140527) has the molecular formula C24H33NO7S and a molecular weight of 479.60 g/mol. Its IUPAC name is [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID54140527
Molecular FormulaC24H33NO7S
Molecular Weight479.60 g/mol
Exact Mass479.20
IUPAC Name[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(OCC(O)CN2CCOCC2)cc1
InChIInChI=1S/C24H33NO7S/c1-23(2)21-7-8-24(23,16-33(28,29)30)22(27)20(21)13-17-3-5-19(6-4-17)32-15-18(26)14-25-9-11-31-12-10-25/h3-6,13,18,21,26H,7-12,14-16H2,1-2H3,(H,28,29,30)
InChIKeyOATRZGZPEGFSEE-UHFFFAOYSA-N
XLogP2.04
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

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Related Compounds

[3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71478352
ethane;1-(4-methylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 144771734
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol;hydron;chloride
CID 2999825
1-morpholin-4-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 109416651
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
2-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]acetamide
CID 7100169

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 54140527) is [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(OCC(O)CN2CCOCC2)cc1.
What is the InChIKey of [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is OATRZGZPEGFSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO7S/c1-23(2)21-7-8-24(23,16-33(28,29)30)22(27)20(21)13-17-3-5-19(6-4-17)32-15-18(26)14-25-9-11-31-12-10-25/h3-6,13,18,21,26H,7-12,14-16H2,1-2H3,(H,28,29,30).
What are the key properties of [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 479.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 54140527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).