4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride

C22H31Cl2N3O2 — CID 3052110

IUPAC4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCCCN1CCNCC1)COC2.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-17-22(27-13-5-10-25-11-8-23-9-12-25)20-16-26-15-19(20)21(24-17)14-18-6-3-2-4-7-18;;/h2-4,6-7,23H,5,8-16H2,1H3;2*1H
InChIKeyOSHDMYQFSARFAO-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.53
Rot. Bonds7

About 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride

4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride (PubChem CID 3052110) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride.

Molecular Properties

Compound Name4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride
PubChem CID3052110
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCCCN1CCNCC1)COC2.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-17-22(27-13-5-10-25-11-8-23-9-12-25)20-16-26-15-19(20)21(24-17)14-18-6-3-2-4-7-18;;/h2-4,6-7,23H,5,8-16H2,1H3;2*1H
InChIKeyOSHDMYQFSARFAO-UHFFFAOYSA-N
XLogP3.53
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride?
The IUPAC name of 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride (CID 3052110) is 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride.
What is the SMILES notation for 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride?
The canonical SMILES for 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride is Cc1nc(Cc2ccccc2)c2c(c1OCCCN1CCNCC1)COC2.Cl.Cl.
What is the InChIKey of 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride?
The InChIKey is OSHDMYQFSARFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-17-22(27-13-5-10-25-11-8-23-9-12-25)20-16-26-15-19(20)21(24-17)14-18-6-3-2-4-7-18;;/h2-4,6-7,23H,5,8-16H2,1H3;2*1H.
What are the key properties of 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride?
4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-methyl-7-(3-piperazin-1-ylpropoxy)-1,3-dihydrofuro[3,4-c]pyridine;dihydrochloride is sourced from PubChem (CID 3052110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).