6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol

C17H23NO3 — CID 73142374

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCCC3CCCCC31)OCO2
InChIInChI=1S/C17H23NO3/c19-15-9-17-16(20-11-21-17)8-13(15)10-18-7-3-5-12-4-1-2-6-14(12)18/h8-9,12,14,19H,1-7,10-11H2
InChIKeyWMZFNEJSAPQZMB-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.28
Rot. Bonds2

About 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol

6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol (PubChem CID 73142374) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol
PubChem CID73142374
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CN1CCCC3CCCCC31)OCO2
InChIInChI=1S/C17H23NO3/c19-15-9-17-16(20-11-21-17)8-13(15)10-18-7-3-5-12-4-1-2-6-14(12)18/h8-9,12,14,19H,1-7,10-11H2
InChIKeyWMZFNEJSAPQZMB-UHFFFAOYSA-N
XLogP3.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol (CID 73142374) is 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CN1CCCC3CCCCC31)OCO2.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol?
The InChIKey is WMZFNEJSAPQZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-15-9-17-16(20-11-21-17)8-13(15)10-18-7-3-5-12-4-1-2-6-14(12)18/h8-9,12,14,19H,1-7,10-11H2.
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol?
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol has a molecular weight of 289.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 73142374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).