5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol

C21H32N2O3 — CID 11530588

IUPAC5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C21H32N2O3/c24-17-9-16(10-18(25)11-17)12-23-13-19-20(14-23)21(19)15-26-8-4-7-22-5-2-1-3-6-22/h9-11,19-21,24-25H,1-8,12-15H2/t19-,20+,21?
InChIKeyYFRHHYDHHXOOGQ-WCRBZPEASA-N
MW360.50 g/mol
LogP2.67
Rot. Bonds8

About 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol

5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol (PubChem CID 11530588) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
PubChem CID11530588
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)c1
InChIInChI=1S/C21H32N2O3/c24-17-9-16(10-18(25)11-17)12-23-13-19-20(14-23)21(19)15-26-8-4-7-22-5-2-1-3-6-22/h9-11,19-21,24-25H,1-8,12-15H2/t19-,20+,21?
InChIKeyYFRHHYDHHXOOGQ-WCRBZPEASA-N
XLogP2.67
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 11631928
3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617
3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009584
tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11544628
2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69465221
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175
2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466346
2-methoxy-4-[3-(3-piperidin-1-ylpropoxy)propyl]phenol
CID 11978505
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol
CID 54220458

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol?
The IUPAC name of 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol (CID 11530588) is 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol.
What is the SMILES notation for 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol?
The canonical SMILES for 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol is Oc1cc(O)cc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)c1.
What is the InChIKey of 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol?
The InChIKey is YFRHHYDHHXOOGQ-WCRBZPEASA-N. The full InChI is InChI=1S/C21H32N2O3/c24-17-9-16(10-18(25)11-17)12-23-13-19-20(14-23)21(19)15-26-8-4-7-22-5-2-1-3-6-22/h9-11,19-21,24-25H,1-8,12-15H2/t19-,20+,21?.
What are the key properties of 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol?
5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol has a molecular weight of 360.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol is sourced from PubChem (CID 11530588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).