(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride

C17H25Cl3N2O — CID 154894592

IUPAC(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCl.Cl.Clc1ccccc1OC1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C17H23ClN2O.2ClH/c18-16-3-1-2-4-17(16)21-12-5-7-20(8-6-12)11-15-13-9-19-10-14(13)15;;/h1-4,12-15,19H,5-11H2;2*1H/t13-,14+,15?;;
InChIKeyXWZSDQIHUDXURC-XQSJJHPKSA-N
MW379.76 g/mol
LogP3.49
Rot. Bonds4

About (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride

(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (PubChem CID 154894592) has the molecular formula C17H25Cl3N2O and a molecular weight of 379.76 g/mol. Its IUPAC name is (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
PubChem CID154894592
Molecular FormulaC17H25Cl3N2O
Molecular Weight379.76 g/mol
Exact Mass378.10
IUPAC Name(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCl.Cl.Clc1ccccc1OC1CCN(CC2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C17H23ClN2O.2ClH/c18-16-3-1-2-4-17(16)21-12-5-7-20(8-6-12)11-15-13-9-19-10-14(13)15;;/h1-4,12-15,19H,5-11H2;2*1H/t13-,14+,15?;;
InChIKeyXWZSDQIHUDXURC-XQSJJHPKSA-N
XLogP3.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The IUPAC name of (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (CID 154894592) is (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.
What is the SMILES notation for (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The canonical SMILES for (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is Cl.Cl.Clc1ccccc1OC1CCN(CC2[C@H]3CNC[C@@H]23)CC1.
What is the InChIKey of (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The InChIKey is XWZSDQIHUDXURC-XQSJJHPKSA-N. The full InChI is InChI=1S/C17H23ClN2O.2ClH/c18-16-3-1-2-4-17(16)21-12-5-7-20(8-6-12)11-15-13-9-19-10-14(13)15;;/h1-4,12-15,19H,5-11H2;2*1H/t13-,14+,15?;;.
What are the key properties of (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
(1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride has a molecular weight of 379.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is sourced from PubChem (CID 154894592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).