3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

C22H32N2O3 — CID 73009584

IUPAC3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESc1cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c2c(c1)OCO2
InChIInChI=1S/C22H32N2O3/c1-2-8-23(9-3-1)10-5-11-25-15-20-18-13-24(14-19(18)20)12-17-6-4-7-21-22(17)27-16-26-21/h4,6-7,18-20H,1-3,5,8-16H2
InChIKeyIIUKFUQBNDZULV-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.99
Rot. Bonds8

About 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane

3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 73009584) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID73009584
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESc1cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c2c(c1)OCO2
InChIInChI=1S/C22H32N2O3/c1-2-8-23(9-3-1)10-5-11-25-15-20-18-13-24(14-19(18)20)12-17-6-4-7-21-22(17)27-16-26-21/h4,6-7,18-20H,1-3,5,8-16H2
InChIKeyIIUKFUQBNDZULV-UHFFFAOYSA-N
XLogP2.99
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
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
5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
CID 11530588
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
CID 54409496
[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 26399109
N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 43583711
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452
2-[(2R)-4-(1,3-benzodioxol-4-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
CID 98582976
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770550
[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-(4-chloro-2-methylphenyl)methanone
CID 45169417

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 73009584) is 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is c1cc(CN2CC3C(COCCCN4CCCCC4)C3C2)c2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is IIUKFUQBNDZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-2-8-23(9-3-1)10-5-11-25-15-20-18-13-24(14-19(18)20)12-17-6-4-7-21-22(17)27-16-26-21/h4,6-7,18-20H,1-3,5,8-16H2.
What are the key properties of 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane?
3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 372.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 73009584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).