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

C22H34Cl2N2O4 — CID 172911278

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(CC4CCNCC4)C[C@@H]3C[C@H]2O)c1.Cl.Cl
InChIInChI=1S/C22H32N2O4.2ClH/c1-27-22(26)16-3-2-4-19(9-16)28-21-11-18-14-24(13-17(18)10-20(21)25)12-15-5-7-23-8-6-15;;/h2-4,9,15,17-18,20-21,23,25H,5-8,10-14H2,1H3;2*1H/t17-,18+,20+,21+;;/m0../s1
InChIKeyLLNKQWHUEODSQB-IHIOIJLTSA-N
MW461.43 g/mol
LogP2.77
Rot. Bonds5

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

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride (PubChem CID 172911278) has the molecular formula C22H34Cl2N2O4 and a molecular weight of 461.43 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride
PubChem CID172911278
Molecular FormulaC22H34Cl2N2O4
Molecular Weight461.43 g/mol
Exact Mass460.19
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(CC4CCNCC4)C[C@@H]3C[C@H]2O)c1.Cl.Cl
InChIInChI=1S/C22H32N2O4.2ClH/c1-27-22(26)16-3-2-4-19(9-16)28-21-11-18-14-24(13-17(18)10-20(21)25)12-15-5-7-23-8-6-15;;/h2-4,9,15,17-18,20-21,23,25H,5-8,10-14H2,1H3;2*1H/t17-,18+,20+,21+;;/m0../s1
InChIKeyLLNKQWHUEODSQB-IHIOIJLTSA-N
XLogP2.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride?
The IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride (CID 172911278) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride.
What is the SMILES notation for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride?
The canonical SMILES for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(CC4CCNCC4)C[C@@H]3C[C@H]2O)c1.Cl.Cl.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride?
The InChIKey is LLNKQWHUEODSQB-IHIOIJLTSA-N. The full InChI is InChI=1S/C22H32N2O4.2ClH/c1-27-22(26)16-3-2-4-19(9-16)28-21-11-18-14-24(13-17(18)10-20(21)25)12-15-5-7-23-8-6-15;;/h2-4,9,15,17-18,20-21,23,25H,5-8,10-14H2,1H3;2*1H/t17-,18+,20+,21+;;/m0../s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride has a molecular weight of 461.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate;dihydrochloride is sourced from PubChem (CID 172911278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).