2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride

C20H21Cl3N4O2 — CID 120730839

IUPAC2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(Cl)c2cccnc12)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H19ClN4O2.2ClH/c21-16-5-6-18(20-15(16)4-2-8-24-20)27-13-19(26)25-10-9-23-12-17(25)14-3-1-7-22-11-14;;/h1-8,11,17,23H,9-10,12-13H2;2*1H
InChIKeyZMSCKOBHNGSBFB-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.68
Rot. Bonds4

About 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride

2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 120730839) has the molecular formula C20H21Cl3N4O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID120730839
Molecular FormulaC20H21Cl3N4O2
Molecular Weight455.77 g/mol
Exact Mass454.07
IUPAC Name2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(Cl)c2cccnc12)N1CCNCC1c1cccnc1
InChIInChI=1S/C20H19ClN4O2.2ClH/c21-16-5-6-18(20-15(16)4-2-8-24-20)27-13-19(26)25-10-9-23-12-17(25)14-3-1-7-22-11-14;;/h1-8,11,17,23H,9-10,12-13H2;2*1H
InChIKeyZMSCKOBHNGSBFB-UHFFFAOYSA-N
XLogP3.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride with MolForge

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Related Compounds

2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560
2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
(5-chloropyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729438
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride (CID 120730839) is 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(COc1ccc(Cl)c2cccnc12)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is ZMSCKOBHNGSBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.2ClH/c21-16-5-6-18(20-15(16)4-2-8-24-20)27-13-19(26)25-10-9-23-12-17(25)14-3-1-7-22-11-14;;/h1-8,11,17,23H,9-10,12-13H2;2*1H.
What are the key properties of 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 455.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120730839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).