2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C25H22N6O — CID 162645088

IUPAC2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C25H22N6O/c1-4-30-22-14-27-21-10-5-16(17-12-28-29-13-17)11-20(21)23(22)31(24(30)32)19-8-6-18(7-9-19)25(2,3)15-26/h5-14H,4H2,1-3H3,(H,28,29)
InChIKeyYWPBDSVZERAUHV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.55
Rot. Bonds4

About 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 162645088) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID162645088
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C25H22N6O/c1-4-30-22-14-27-21-10-5-16(17-12-28-29-13-17)11-20(21)23(22)31(24(30)32)19-8-6-18(7-9-19)25(2,3)15-26/h5-14H,4H2,1-3H3,(H,28,29)
InChIKeyYWPBDSVZERAUHV-UHFFFAOYSA-N
XLogP4.55
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 162645088) is 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is CCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cn[nH]c4)ccc3ncc21.
What is the InChIKey of 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is YWPBDSVZERAUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-4-30-22-14-27-21-10-5-16(17-12-28-29-13-17)11-20(21)23(22)31(24(30)32)19-8-6-18(7-9-19)25(2,3)15-26/h5-14H,4H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 422.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 162645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).