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

C25H28N2O5 — CID 175645204

IUPACmethyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-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(Cc4cc(C#N)ccc4OC)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C25H28N2O5/c1-30-23-8-3-16(12-26)9-20(23)15-27-13-18-10-22(28)24(11-19(18)14-27)32-21-6-4-17(5-7-21)25(29)31-2/h3-9,18-19,22,24,28H,10-11,13-15H2,1-2H3/t18-,19+,22+,24+/m0/s1
InChIKeyVSQPXZSQUBKOEX-JDKSZYQJSA-N
MW436.51 g/mol
LogP3.00
Rot. Bonds6

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

methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 175645204) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-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-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID175645204
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-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(Cc4cc(C#N)ccc4OC)C[C@@H]3C[C@H]2O)cc1
InChIInChI=1S/C25H28N2O5/c1-30-23-8-3-16(12-26)9-20(23)15-27-13-18-10-22(28)24(11-19(18)14-27)32-21-6-4-17(5-7-21)25(29)31-2/h3-9,18-19,22,24,28H,10-11,13-15H2,1-2H3/t18-,19+,22+,24+/m0/s1
InChIKeyVSQPXZSQUBKOEX-JDKSZYQJSA-N
XLogP3.00
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172659669
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-acetylthiophen-3-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172663259
methyl 4-[[(3aS,5S,6S,7aR)-2-[(3-ethylimidazol-4-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172666846
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-[(2-methoxypyrimidin-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172658248
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172673431
methyl 4-[[(3aS,5R,6R,7aR)-2-(2-ethylsulfanylacetyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172671692
methyl 4-[[(3aS,5S,6S,7aR)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172665126
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
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
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-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172655762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-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-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 175645204) is methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-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-[(5-cyano-2-methoxyphenyl)methyl]-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-[(5-cyano-2-methoxyphenyl)methyl]-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(Cc4cc(C#N)ccc4OC)C[C@@H]3C[C@H]2O)cc1.
What is the InChIKey of methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is VSQPXZSQUBKOEX-JDKSZYQJSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-23-8-3-16(12-26)9-20(23)15-27-13-18-10-22(28)24(11-19(18)14-27)32-21-6-4-17(5-7-21)25(29)31-2/h3-9,18-19,22,24,28H,10-11,13-15H2,1-2H3/t18-,19+,22+,24+/m0/s1.
What are the key properties of methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aS,5R,6R,7aR)-2-[(5-cyano-2-methoxyphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 175645204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).