3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

C18H18Cl2N2O2 — CID 46703198

IUPAC3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2.Cl.Cl
InChIInChI=1S/C18H16N2O2.2ClH/c1-4-15(11-19-7-1)18-14(3-2-8-20-18)9-13-5-6-16-17(10-13)22-12-21-16;;/h1,4-7,9-11H,2-3,8,12H2;2*1H/b14-9+;;
InChIKeyQGOKENQJYNAFIH-CAJRCRMVSA-N
MW365.26 g/mol
LogP4.32
Rot. Bonds2

About 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (PubChem CID 46703198) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
PubChem CID46703198
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2.Cl.Cl
InChIInChI=1S/C18H16N2O2.2ClH/c1-4-15(11-19-7-1)18-14(3-2-8-20-18)9-13-5-6-16-17(10-13)22-12-21-16;;/h1,4-7,9-11H,2-3,8,12H2;2*1H/b14-9+;;
InChIKeyQGOKENQJYNAFIH-CAJRCRMVSA-N
XLogP4.32
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (CID 46703198) is 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2.Cl.Cl.
What is the InChIKey of 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The InChIKey is QGOKENQJYNAFIH-CAJRCRMVSA-N. The full InChI is InChI=1S/C18H16N2O2.2ClH/c1-4-15(11-19-7-1)18-14(3-2-8-20-18)9-13-5-6-16-17(10-13)22-12-21-16;;/h1,4-7,9-11H,2-3,8,12H2;2*1H/b14-9+;;.
What are the key properties of 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride has a molecular weight of 365.26 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is sourced from PubChem (CID 46703198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).