2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

C22H18ClN5O3 — CID 133324778

IUPAC2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H18ClN5O3/c23-17-3-1-2-15(10-17)11-22(29)27-8-6-26(7-9-27)21-12-16(14-24)19-13-18(28(30)31)4-5-20(19)25-21/h1-5,10,12-13H,6-9,11H2
InChIKeySUROIGWRTDYJAQ-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133324778) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133324778
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H18ClN5O3/c23-17-3-1-2-15(10-17)11-22(29)27-8-6-26(7-9-27)21-12-16(14-24)19-13-18(28(30)31)4-5-20(19)25-21/h1-5,10,12-13H,6-9,11H2
InChIKeySUROIGWRTDYJAQ-UHFFFAOYSA-N
XLogP3.56
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
6-chloro-4-[4-(2-phenylacetyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133328448
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133324778) is 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is SUROIGWRTDYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-17-3-1-2-15(10-17)11-22(29)27-8-6-26(7-9-27)21-12-16(14-24)19-13-18(28(30)31)4-5-20(19)25-21/h1-5,10,12-13H,6-9,11H2.
What are the key properties of 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 435.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133324778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).