[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C20H26N2O3S2 — CID 58580038

IUPAC[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCN)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H26N2O3S2/c1-22(9-8-21)18-13-6-7-14(18)15(12-13)25-19(23)20(24,16-4-2-10-26-16)17-5-3-11-27-17/h2-5,10-11,13-15,18,24H,6-9,12,21H2,1H3
InChIKeyYQXILBOHWSANGN-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.65
Rot. Bonds7

About [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 58580038) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID58580038
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCN)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H26N2O3S2/c1-22(9-8-21)18-13-6-7-14(18)15(12-13)25-19(23)20(24,16-4-2-10-26-16)17-5-3-11-27-17/h2-5,10-11,13-15,18,24H,6-9,12,21H2,1H3
InChIKeyYQXILBOHWSANGN-UHFFFAOYSA-N
XLogP2.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58579987
[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90991115
[(1R,2R)-7-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 25135062
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 67347795
[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 69175515
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
[7-[9-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91263826
[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87365904

Frequently Asked Questions

What is the IUPAC name of [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 58580038) is [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCN)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is YQXILBOHWSANGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-22(9-8-21)18-13-6-7-14(18)15(12-13)25-19(23)20(24,16-4-2-10-26-16)17-5-3-11-27-17/h2-5,10-11,13-15,18,24H,6-9,12,21H2,1H3.
What are the key properties of [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 406.57 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 58580038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).