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

C23H28N2O5S — CID 172665717

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)CCc4csc(C)n4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C23H28N2O5S/c1-14-24-18(13-31-14)6-7-22(27)25-11-16-9-20(26)21(10-17(16)12-25)30-19-5-3-4-15(8-19)23(28)29-2/h3-5,8,13,16-17,20-21,26H,6-7,9-12H2,1-2H3/t16-,17+,20+,21+/m0/s1
InChIKeyQCSUASBJBXAHIZ-XWDORNJCSA-N
MW444.55 g/mol
LogP2.85
Rot. Bonds6

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

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172665717) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172665717
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)CCc4csc(C)n4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C23H28N2O5S/c1-14-24-18(13-31-14)6-7-22(27)25-11-16-9-20(26)21(10-17(16)12-25)30-19-5-3-4-15(8-19)23(28)29-2/h3-5,8,13,16-17,20-21,26H,6-7,9-12H2,1-2H3/t16-,17+,20+,21+/m0/s1
InChIKeyQCSUASBJBXAHIZ-XWDORNJCSA-N
XLogP2.85
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662991
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667694
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665785
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[2-(2-methoxyphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667617
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172662510
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-piperidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172666525
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(4-methoxybutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668543
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668134
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(3-hydroxy-4-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665694
methyl 3-[[(3aS,5R,6R,7aR)-2-(2-fluoro-6-methylbenzoyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668894
methyl 3-[[(3aS,5R,6R,7aR)-2-(2-ethylpyrazole-3-carbonyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172656089
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-quinolin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172656625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172665717) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(C(=O)CCc4csc(C)n4)C[C@@H]3C[C@H]2O)c1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is QCSUASBJBXAHIZ-XWDORNJCSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-14-24-18(13-31-14)6-7-22(27)25-11-16-9-20(26)21(10-17(16)12-25)30-19-5-3-4-15(8-19)23(28)29-2/h3-5,8,13,16-17,20-21,26H,6-7,9-12H2,1-2H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 444.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).