2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile

C27H19N5 — CID 11774303

IUPAC2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESCCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIInChI=1S/C27H19N5/c1-2-26-31-25-18-30-24-12-9-20(5-6-21-4-3-15-29-17-21)16-23(24)27(25)32(26)22-10-7-19(8-11-22)13-14-28/h3-4,7-12,15-18H,2,13H2,1H3
InChIKeyPPMVOOTZFOABKA-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.00
Rot. Bonds3

About 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile

2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (PubChem CID 11774303) has the molecular formula C27H19N5 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
PubChem CID11774303
Molecular FormulaC27H19N5
Molecular Weight413.48 g/mol
Exact Mass413.16
IUPAC Name2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESCCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIInChI=1S/C27H19N5/c1-2-26-31-25-18-30-24-12-9-20(5-6-21-4-3-15-29-17-21)16-23(24)27(25)32(26)22-10-7-19(8-11-22)13-14-28/h3-4,7-12,15-18H,2,13H2,1H3
InChIKeyPPMVOOTZFOABKA-UHFFFAOYSA-N
XLogP5.00
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (CID 11774303) is 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is CCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The InChIKey is PPMVOOTZFOABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5/c1-2-26-31-25-18-30-24-12-9-20(5-6-21-4-3-15-29-17-21)16-23(24)27(25)32(26)22-10-7-19(8-11-22)13-14-28/h3-4,7-12,15-18H,2,13H2,1H3.
What are the key properties of 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile has a molecular weight of 413.48 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 11774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).