[(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

C24H29N3O4S2 — CID 25135062

IUPAC[(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
SMILESCc1noc(CCCN(C)C2C3CC[C@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)n1
InChIInChI=1S/C24H29N3O4S2/c1-15-25-21(31-26-15)8-3-11-27(2)22-16-9-10-17(22)18(14-16)30-23(28)24(29,19-6-4-12-32-19)20-7-5-13-33-20/h4-7,12-13,16-18,22,29H,3,8-11,14H2,1-2H3/t16?,17-,18+,22?/m0/s1
InChIKeyUMRDVAZSNWVQDI-YHHIVYBXSA-N
MW487.65 g/mol
LogP4.01
Rot. Bonds9

About [(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

[(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 (PubChem CID 25135062) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25135062
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name[(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
SMILESCc1noc(CCCN(C)C2C3CC[C@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)n1
InChIInChI=1S/C24H29N3O4S2/c1-15-25-21(31-26-15)8-3-11-27(2)22-16-9-10-17(22)18(14-16)30-23(28)24(29,19-6-4-12-32-19)20-7-5-13-33-20/h4-7,12-13,16-18,22,29H,3,8-11,14H2,1-2H3/t16?,17-,18+,22?/m0/s1
InChIKeyUMRDVAZSNWVQDI-YHHIVYBXSA-N
XLogP4.01
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 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-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58580038
[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90991115
[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-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 69175515
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
[7-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 143732127
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87365904
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1noc(CCCN(C)C2C3CC[C@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)n1.
What is the InChIKey of [(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?
The InChIKey is UMRDVAZSNWVQDI-YHHIVYBXSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-15-25-21(31-26-15)8-3-11-27(2)22-16-9-10-17(22)18(14-16)30-23(28)24(29,19-6-4-12-32-19)20-7-5-13-33-20/h4-7,12-13,16-18,22,29H,3,8-11,14H2,1-2H3/t16?,17-,18+,22?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.65 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25135062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).