3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride

C26H32Cl2N2O2 — CID 3052104

IUPAC3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCN(C)CCCOc1c(Cc2ccccc2)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C26H30N2O2.2ClH/c1-28(2)14-9-15-30-26-23-19-29-18-22(23)24(16-20-10-5-3-6-11-20)27-25(26)17-21-12-7-4-8-13-21;;/h3-8,10-13H,9,14-19H2,1-2H3;2*1H
InChIKeyQVOCIOPWULAKRV-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.47
Rot. Bonds9

About 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride

3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride (PubChem CID 3052104) has the molecular formula C26H32Cl2N2O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride
PubChem CID3052104
Molecular FormulaC26H32Cl2N2O2
Molecular Weight475.46 g/mol
Exact Mass474.18
IUPAC Name3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESCN(C)CCCOc1c(Cc2ccccc2)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C26H30N2O2.2ClH/c1-28(2)14-9-15-30-26-23-19-29-18-22(23)24(16-20-10-5-3-6-11-20)27-25(26)17-21-12-7-4-8-13-21;;/h3-8,10-13H,9,14-19H2,1-2H3;2*1H
InChIKeyQVOCIOPWULAKRV-UHFFFAOYSA-N
XLogP5.47
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride?
The IUPAC name of 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride (CID 3052104) is 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride?
The canonical SMILES for 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride is CN(C)CCCOc1c(Cc2ccccc2)nc(Cc2ccccc2)c2c1COC2.Cl.Cl.
What is the InChIKey of 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride?
The InChIKey is QVOCIOPWULAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.2ClH/c1-28(2)14-9-15-30-26-23-19-29-18-22(23)24(16-20-10-5-3-6-11-20)27-25(26)17-21-12-7-4-8-13-21;;/h3-8,10-13H,9,14-19H2,1-2H3;2*1H.
What are the key properties of 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride?
3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dibenzyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-dimethylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 3052104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).