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

C26H17N5 — CID 11350077

IUPAC2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIInChI=1S/C26H17N5/c1-18-30-25-17-29-24-11-8-20(4-5-21-3-2-14-28-16-21)15-23(24)26(25)31(18)22-9-6-19(7-10-22)12-13-27/h2-3,6-11,14-17H,12H2,1H3
InChIKeySUCAWRZDHHYRQV-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.74
Rot. Bonds2

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

2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (PubChem CID 11350077) has the molecular formula C26H17N5 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
PubChem CID11350077
Molecular FormulaC26H17N5
Molecular Weight399.46 g/mol
Exact Mass399.15
IUPAC Name2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
SMILESCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIInChI=1S/C26H17N5/c1-18-30-25-17-29-24-11-8-20(4-5-21-3-2-14-28-16-21)15-23(24)26(25)31(18)22-9-6-19(7-10-22)12-13-27/h2-3,6-11,14-17H,12H2,1H3
InChIKeySUCAWRZDHHYRQV-UHFFFAOYSA-N
XLogP4.74
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.74
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-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile (CID 11350077) is 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
The InChIKey is SUCAWRZDHHYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5/c1-18-30-25-17-29-24-11-8-20(4-5-21-3-2-14-28-16-21)15-23(24)26(25)31(18)22-9-6-19(7-10-22)12-13-27/h2-3,6-11,14-17H,12H2,1H3.
What are the key properties of 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile?
2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile has a molecular weight of 399.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 11350077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).