3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride

C22H25Cl3N4 — CID 166485514

IUPAC3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride
SMILESCl.Cl.Clc1cc2cc(-c3cccc4c3CCNC4)ccc2nc1N1CCNCC1
InChIInChI=1S/C22H23ClN4.2ClH/c23-20-13-17-12-15(18-3-1-2-16-14-25-7-6-19(16)18)4-5-21(17)26-22(20)27-10-8-24-9-11-27;;/h1-5,12-13,24-25H,6-11,14H2;2*1H
InChIKeyIKDTWWCRERWYNY-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.45
Rot. Bonds2

About 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride

3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride (PubChem CID 166485514) has the molecular formula C22H25Cl3N4 and a molecular weight of 451.83 g/mol. Its IUPAC name is 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride.

Molecular Properties

Compound Name3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride
PubChem CID166485514
Molecular FormulaC22H25Cl3N4
Molecular Weight451.83 g/mol
Exact Mass450.11
IUPAC Name3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride
SMILESCl.Cl.Clc1cc2cc(-c3cccc4c3CCNC4)ccc2nc1N1CCNCC1
InChIInChI=1S/C22H23ClN4.2ClH/c23-20-13-17-12-15(18-3-1-2-16-14-25-7-6-19(16)18)4-5-21(17)26-22(20)27-10-8-24-9-11-27;;/h1-5,12-13,24-25H,6-11,14H2;2*1H
InChIKeyIKDTWWCRERWYNY-UHFFFAOYSA-N
XLogP4.45
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride?
The IUPAC name of 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride (CID 166485514) is 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride.
What is the SMILES notation for 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride?
The canonical SMILES for 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride is Cl.Cl.Clc1cc2cc(-c3cccc4c3CCNC4)ccc2nc1N1CCNCC1.
What is the InChIKey of 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride?
The InChIKey is IKDTWWCRERWYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4.2ClH/c23-20-13-17-12-15(18-3-1-2-16-14-25-7-6-19(16)18)4-5-21(17)26-22(20)27-10-8-24-9-11-27;;/h1-5,12-13,24-25H,6-11,14H2;2*1H.
What are the key properties of 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride?
3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride has a molecular weight of 451.83 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride is sourced from PubChem (CID 166485514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).