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

C25H15N5 — CID 11234514

IUPAC2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1
InChIInChI=1S/C25H15N5/c26-12-11-18-5-8-21(9-6-18)30-17-29-24-16-28-23-10-7-19(14-22(23)25(24)30)3-4-20-2-1-13-27-15-20/h1-2,5-10,13-17H,11H2
InChIKeyMBIMERRBQGQJIO-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.43
Rot. Bonds2

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

2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (PubChem CID 11234514) has the molecular formula C25H15N5 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
PubChem CID11234514
Molecular FormulaC25H15N5
Molecular Weight385.43 g/mol
Exact Mass385.13
IUPAC Name2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1
InChIInChI=1S/C25H15N5/c26-12-11-18-5-8-21(9-6-18)30-17-29-24-16-28-23-10-7-19(14-22(23)25(24)30)3-4-20-2-1-13-27-15-20/h1-2,5-10,13-17H,11H2
InChIKeyMBIMERRBQGQJIO-UHFFFAOYSA-N
XLogP4.43
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (CID 11234514) is 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is N#CCc1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The InChIKey is MBIMERRBQGQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5/c26-12-11-18-5-8-21(9-6-18)30-17-29-24-16-28-23-10-7-19(14-22(23)25(24)30)3-4-20-2-1-13-27-15-20/h1-2,5-10,13-17H,11H2.
What are the key properties of 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile has a molecular weight of 385.43 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 11234514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).