methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

C23H25N3O4S — CID 172667498

IUPACmethyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc5nsnc5c4)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C23H25N3O4S/c1-29-23(28)15-3-5-18(6-4-15)30-22-10-17-13-26(12-16(17)9-21(22)27)11-14-2-7-19-20(8-14)25-31-24-19/h2-8,16-17,21-22,27H,9-13H2,1H3/t16-,17+,21+,22+/m0/s1
InChIKeySYFDWRYQHYVZNA-LFWOZUSOSA-N
MW439.54 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172667498) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172667498
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc5nsnc5c4)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C23H25N3O4S/c1-29-23(28)15-3-5-18(6-4-15)30-22-10-17-13-26(12-16(17)9-21(22)27)11-14-2-7-19-20(8-14)25-31-24-19/h2-8,16-17,21-22,27H,9-13H2,1H3/t16-,17+,21+,22+/m0/s1
InChIKeySYFDWRYQHYVZNA-LFWOZUSOSA-N
XLogP3.13
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172667498) is methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1ccc(O[C@@H]2C[C@@H]3CN(Cc4ccc5nsnc5c4)C[C@@H]3C[C@H]2O)cc1.
What is the InChIKey of methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is SYFDWRYQHYVZNA-LFWOZUSOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-23(28)15-3-5-18(6-4-15)30-22-10-17-13-26(12-16(17)9-21(22)27)11-14-2-7-19-20(8-14)25-31-24-19/h2-8,16-17,21-22,27H,9-13H2,1H3/t16-,17+,21+,22+/m0/s1.
What are the key properties of methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,5R,6R,7aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172667498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).