(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

C21H31ClN2O — CID 11631928

IUPAC(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C21H31ClN2O/c22-18-7-5-17(6-8-18)13-24-14-19-20(15-24)21(19)16-25-12-4-11-23-9-2-1-3-10-23/h5-8,19-21H,1-4,9-16H2/t19-,20+,21?
InChIKeyMGYKSWIEJFWFBJ-WCRBZPEASA-N
MW362.95 g/mol
LogP3.91
Rot. Bonds8

About (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 11631928) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID11631928
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C21H31ClN2O/c22-18-7-5-17(6-8-18)13-24-14-19-20(15-24)21(19)16-25-12-4-11-23-9-2-1-3-10-23/h5-8,19-21H,1-4,9-16H2/t19-,20+,21?
InChIKeyMGYKSWIEJFWFBJ-WCRBZPEASA-N
XLogP3.91
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617
5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
CID 11530588
1-[3-[3-[3-(4-chlorophenyl)propoxy]propoxy]propyl]piperidine
CID 175675428
3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009584
(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-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
1-[3-[(E)-3-(4-chlorophenyl)prop-2-enoxy]propyl]piperidine
CID 175675430
3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
CID 67964835
1-[3-[3-(4-chlorophenyl)propoxy]propyl]-4-methylpiperidine
CID 11947991
tert-butyl 6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11544628
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 11631928) is (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc(CN2C[C@@H]3C(COCCCN4CCCCC4)[C@@H]3C2)cc1.
What is the InChIKey of (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is MGYKSWIEJFWFBJ-WCRBZPEASA-N. The full InChI is InChI=1S/C21H31ClN2O/c22-18-7-5-17(6-8-18)13-24-14-19-20(15-24)21(19)16-25-12-4-11-23-9-2-1-3-10-23/h5-8,19-21H,1-4,9-16H2/t19-,20+,21?.
What are the key properties of (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 362.95 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11631928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).