2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C28H30N2O4S — CID 145113067

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC3CC2CN3c2ccc(OSc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O4S/c1-19-4-11-25(12-5-19)35-34-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(32-2)27(14-20)33-3/h4-14,22-23H,15-18H2,1-3H3
InChIKeyBVILYQIYEGMAPF-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.13
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 145113067) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID145113067
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC3CC2CN3c2ccc(OSc3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O4S/c1-19-4-11-25(12-5-19)35-34-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(32-2)27(14-20)33-3/h4-14,22-23H,15-18H2,1-3H3
InChIKeyBVILYQIYEGMAPF-UHFFFAOYSA-N
XLogP5.13
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 145113059
4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
CID 145112927
2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
CID 145113009
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 145112936
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919044
2-(3,4-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18277843
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone
CID 143519645

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 145113067) is 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is COc1ccc(CC(=O)N2CC3CC2CN3c2ccc(OSc3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is BVILYQIYEGMAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-4-11-25(12-5-19)35-34-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(32-2)27(14-20)33-3/h4-14,22-23H,15-18H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 490.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 145113067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).