2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C21H24N2O3+2 — CID 7453312

IUPAC2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(c4ccccc4)(C[NH+](C1)C3c1ccc(O)cc1O)C2=O
InChIInChI=1S/C21H22N2O3/c1-20-10-22-12-21(19(20)26,14-5-3-2-4-6-14)13-23(11-20)18(22)16-8-7-15(24)9-17(16)25/h2-9,18,24-25H,10-13H2,1H3/p+2
InChIKeyOZXHCCZILOOEOM-UHFFFAOYSA-P
MW352.43 g/mol
LogP-0.58
Rot. Bonds2

About 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7453312) has the molecular formula C21H24N2O3+2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7453312
Molecular FormulaC21H24N2O3+2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(c4ccccc4)(C[NH+](C1)C3c1ccc(O)cc1O)C2=O
InChIInChI=1S/C21H22N2O3/c1-20-10-22-12-21(19(20)26,14-5-3-2-4-6-14)13-23(11-20)18(22)16-8-7-15(24)9-17(16)25/h2-9,18,24-25H,10-13H2,1H3/p+2
InChIKeyOZXHCCZILOOEOM-UHFFFAOYSA-P
XLogP-0.58
TPSA66.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7094154
5,7-dimethyl-2-(1-methylindol-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7299675
5-methyl-2-(2-methylphenyl)-7-propyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 5157785
2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752758
3,7-ditert-butyl-1,5-diphenyl-3,7-diazoniabicyclo[3.3.1]nonan-9-one
CID 7317113
1-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131320664
4-(4-phenylsulfanylcyclohexyl)benzene-1,3-diol
CID 22337810
4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol
CID 22337786
(2S)-1-[4-(2,4-dihydroxyphenyl)piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 46215195
(2S)-3-cyclopropyl-2-(2,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008561
1-[4-(2,4-dihydroxyphenyl)piperidin-1-yl]-2-hydroxy-3-phenylpropan-1-one
CID 67423273
2-[4,4-bis(4-hydroxyphenyl)cyclohexyl]phenol
CID 142700630

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7453312) is 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CC12C[NH+]3CC(c4ccccc4)(C[NH+](C1)C3c1ccc(O)cc1O)C2=O.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is OZXHCCZILOOEOM-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22N2O3/c1-20-10-22-12-21(19(20)26,14-5-3-2-4-6-14)13-23(11-20)18(22)16-8-7-15(24)9-17(16)25/h2-9,18,24-25H,10-13H2,1H3/p+2.
What are the key properties of 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 352.43 g/mol, XLogP of -0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7453312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).