6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile

C21H20ClN5 — CID 133304447

IUPAC6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile
SMILESCC(c1cccnc1)N1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H20ClN5/c1-15(16-3-2-6-24-14-16)26-7-9-27(10-8-26)21-11-17(13-23)19-12-18(22)4-5-20(19)25-21/h2-6,11-12,14-15H,7-10H2,1H3
InChIKeyMCPHKCJDKRSHBE-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.04
Rot. Bonds3

About 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile

6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile (PubChem CID 133304447) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile
PubChem CID133304447
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile
SMILESCC(c1cccnc1)N1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H20ClN5/c1-15(16-3-2-6-24-14-16)26-7-9-27(10-8-26)21-11-17(13-23)19-12-18(22)4-5-20(19)25-21/h2-6,11-12,14-15H,7-10H2,1H3
InChIKeyMCPHKCJDKRSHBE-UHFFFAOYSA-N
XLogP4.04
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile (CID 133304447) is 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile is CC(c1cccnc1)N1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile?
The InChIKey is MCPHKCJDKRSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-15(16-3-2-6-24-14-16)26-7-9-27(10-8-26)21-11-17(13-23)19-12-18(22)4-5-20(19)25-21/h2-6,11-12,14-15H,7-10H2,1H3.
What are the key properties of 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile?
6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile has a molecular weight of 377.88 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile is sourced from PubChem (CID 133304447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).