2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile

C28H21N7 — CID 11259585

IUPAC2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)ccc1N1CCNCC1
InChIInChI=1S/C28H21N7/c29-16-22-15-23(6-8-27(22)34-12-10-30-11-13-34)35-19-33-26-18-32-25-7-5-20(14-24(25)28(26)35)3-4-21-2-1-9-31-17-21/h1-2,5-9,14-15,17-19,30H,10-13H2
InChIKeyNHXNSLAPIMAEMQ-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.65
Rot. Bonds2

About 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile

2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 11259585) has the molecular formula C28H21N7 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID11259585
Molecular FormulaC28H21N7
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Name2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)ccc1N1CCNCC1
InChIInChI=1S/C28H21N7/c29-16-22-15-23(6-8-27(22)34-12-10-30-11-13-34)35-19-33-26-18-32-25-7-5-20(14-24(25)28(26)35)3-4-21-2-1-9-31-17-21/h1-2,5-9,14-15,17-19,30H,10-13H2
InChIKeyNHXNSLAPIMAEMQ-UHFFFAOYSA-N
XLogP3.65
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 24882589
1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline
CID 141114452
1-(3-chloro-4-piperazin-1-ylphenyl)-3-methyl-8-pyridin-3-yl-2H-imidazo[4,5-c]quinoline
CID 141195639
3-methyl-8-(2-pyridin-3-ylethynyl)-1-(3,4,5-trimethoxyphenyl)imidazo[4,5-c]quinolin-2-one
CID 11442692
5-[(4R)-4-methyl-9-piperazin-1-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483282
1-(2-fluorophenyl)-8-pyridin-3-ylimidazo[4,5-c]quinoline
CID 158039592
N,N-dimethyl-3-[1-phenyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-2-yl]propan-1-amine
CID 141114455
5-[8-(3-cyanophenyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-piperazin-1-ylbenzonitrile
CID 169045685
2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11497616
5-piperazin-1-ylquinoline
CID 10656226
4-(4-oxoquinazolin-3-yl)benzene-1,2-dicarbonitrile
CID 683491
1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine
CID 174513454

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 11259585) is 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is N#Cc1cc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)ccc1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is NHXNSLAPIMAEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7/c29-16-22-15-23(6-8-27(22)34-12-10-30-11-13-34)35-19-33-26-18-32-25-7-5-20(14-24(25)28(26)35)3-4-21-2-1-9-31-17-21/h1-2,5-9,14-15,17-19,30H,10-13H2.
What are the key properties of 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile?
2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 455.53 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-5-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 11259585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).