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

C23H28N2O3+2 — CID 7094154

IUPAC2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCOc1ccc(C2[NH+]3CC4(C)C[NH+]2CC(c2ccccc2)(C3)C4=O)cc1OC
InChIInChI=1S/C23H26N2O3/c1-22-12-24-14-23(21(22)26,17-7-5-4-6-8-17)15-25(13-22)20(24)16-9-10-18(27-2)19(11-16)28-3/h4-11,20H,12-15H2,1-3H3/p+2
InChIKeyXGKIUQMSNVIOLM-UHFFFAOYSA-P
MW380.49 g/mol
LogP0.03
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7094154) has the molecular formula C23H28N2O3+2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7094154
Molecular FormulaC23H28N2O3+2
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCOc1ccc(C2[NH+]3CC4(C)C[NH+]2CC(c2ccccc2)(C3)C4=O)cc1OC
InChIInChI=1S/C23H26N2O3/c1-22-12-24-14-23(21(22)26,17-7-5-4-6-8-17)15-25(13-22)20(24)16-9-10-18(27-2)19(11-16)28-3/h4-11,20H,12-15H2,1-3H3/p+2
InChIKeyXGKIUQMSNVIOLM-UHFFFAOYSA-P
XLogP0.03
TPSA44.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7094154) is 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is COc1ccc(C2[NH+]3CC4(C)C[NH+]2CC(c2ccccc2)(C3)C4=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is XGKIUQMSNVIOLM-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H26N2O3/c1-22-12-24-14-23(21(22)26,17-7-5-4-6-8-17)15-25(13-22)20(24)16-9-10-18(27-2)19(11-16)28-3/h4-11,20H,12-15H2,1-3H3/p+2.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 380.49 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7094154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).