4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile

C21H17ClN4O — CID 133316552

IUPAC4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C21H17ClN4O/c22-16-7-5-15(6-8-16)21(27)26-11-9-25(10-12-26)20-13-17(14-23)24-19-4-2-1-3-18(19)20/h1-8,13H,9-12H2
InChIKeyBAIHLZAKMDKTJO-UHFFFAOYSA-N
MW376.85 g/mol
LogP3.72
Rot. Bonds2

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile

4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile (PubChem CID 133316552) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
PubChem CID133316552
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C21H17ClN4O/c22-16-7-5-15(6-8-16)21(27)26-11-9-25(10-12-26)20-13-17(14-23)24-19-4-2-1-3-18(19)20/h1-8,13H,9-12H2
InChIKeyBAIHLZAKMDKTJO-UHFFFAOYSA-N
XLogP3.72
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133306230
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
4-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133317978
4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]quinoline-2-carbonitrile
CID 133310452
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
2-[4-(2-cyanoquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316675
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
(4-chlorophenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 37068160
(2-chloroquinolin-4-yl)-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methanone
CID 31399795
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)quinoline-2-carbonitrile
CID 133310521

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile?
The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile (CID 133316552) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile is N#Cc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile?
The InChIKey is BAIHLZAKMDKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c22-16-7-5-15(6-8-16)21(27)26-11-9-25(10-12-26)20-13-17(14-23)24-19-4-2-1-3-18(19)20/h1-8,13H,9-12H2.
What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile?
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile is sourced from PubChem (CID 133316552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).