6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride

C20H24Cl2N6 — CID 120826404

IUPAC6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride
SMILESCl.Clc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c2ncccc2c1
InChIInChI=1S/C20H23ClN6.ClH/c21-17-10-15-2-1-5-23-19(15)16(11-17)13-26-7-3-14(4-8-26)20-25-24-18-12-22-6-9-27(18)20;/h1-2,5,10-11,14,22H,3-4,6-9,12-13H2;1H
InChIKeyARQHYVQEDXWOKZ-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.38
Rot. Bonds3

About 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride

6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride (PubChem CID 120826404) has the molecular formula C20H24Cl2N6 and a molecular weight of 419.36 g/mol. Its IUPAC name is 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride.

Molecular Properties

Compound Name6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride
PubChem CID120826404
Molecular FormulaC20H24Cl2N6
Molecular Weight419.36 g/mol
Exact Mass418.14
IUPAC Name6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride
SMILESCl.Clc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c2ncccc2c1
InChIInChI=1S/C20H23ClN6.ClH/c21-17-10-15-2-1-5-23-19(15)16(11-17)13-26-7-3-14(4-8-26)20-25-24-18-12-22-6-9-27(18)20;/h1-2,5,10-11,14,22H,3-4,6-9,12-13H2;1H
InChIKeyARQHYVQEDXWOKZ-UHFFFAOYSA-N
XLogP3.38
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride?
The IUPAC name of 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride (CID 120826404) is 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride.
What is the SMILES notation for 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride?
The canonical SMILES for 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride is Cl.Clc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)c2ncccc2c1.
What is the InChIKey of 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride?
The InChIKey is ARQHYVQEDXWOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6.ClH/c21-17-10-15-2-1-5-23-19(15)16(11-17)13-26-7-3-14(4-8-26)20-25-24-18-12-22-6-9-27(18)20;/h1-2,5,10-11,14,22H,3-4,6-9,12-13H2;1H.
What are the key properties of 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride?
6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride has a molecular weight of 419.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]quinoline;hydrochloride is sourced from PubChem (CID 120826404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).