(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride

C20H31Cl3N2O2 — CID 172912751

IUPAC(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1C[C@H]2CN(CC3CCNCC3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C20H29ClN2O2.2ClH/c21-17-2-1-3-18(10-17)25-20-9-16-13-23(12-15(16)8-19(20)24)11-14-4-6-22-7-5-14;;/h1-3,10,14-16,19-20,22,24H,4-9,11-13H2;2*1H/t15-,16+,19+,20+;;/m0../s1
InChIKeyYLGOAWLDDABTCP-PTUXWGJCSA-N
MW437.84 g/mol
LogP3.63
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride

(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride (PubChem CID 172912751) has the molecular formula C20H31Cl3N2O2 and a molecular weight of 437.84 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
PubChem CID172912751
Molecular FormulaC20H31Cl3N2O2
Molecular Weight437.84 g/mol
Exact Mass436.15
IUPAC Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1C[C@H]2CN(CC3CCNCC3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C20H29ClN2O2.2ClH/c21-17-2-1-3-18(10-17)25-20-9-16-13-23(12-15(16)8-19(20)24)11-14-4-6-22-7-5-14;;/h1-3,10,14-16,19-20,22,24H,4-9,11-13H2;2*1H/t15-,16+,19+,20+;;/m0../s1
InChIKeyYLGOAWLDDABTCP-PTUXWGJCSA-N
XLogP3.63
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride with MolForge

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Related Compounds

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
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670027
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 172665420
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912552
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 172674207
2-(3-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119932156
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride?
The IUPAC name of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride (CID 172912751) is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride is Cl.Cl.O[C@@H]1C[C@H]2CN(CC3CCNCC3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride?
The InChIKey is YLGOAWLDDABTCP-PTUXWGJCSA-N. The full InChI is InChI=1S/C20H29ClN2O2.2ClH/c21-17-2-1-3-18(10-17)25-20-9-16-13-23(12-15(16)8-19(20)24)11-14-4-6-22-7-5-14;;/h1-3,10,14-16,19-20,22,24H,4-9,11-13H2;2*1H/t15-,16+,19+,20+;;/m0../s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride?
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride has a molecular weight of 437.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride is sourced from PubChem (CID 172912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).