3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile

C26H19ClN4O2 — CID 134438375

IUPAC3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
SMILESCOc1cc(-c2ccc3ncc4c(c3c2)n(-c2cc(C#N)ccc2C)c(=O)n4C)ccc1Cl
InChIInChI=1S/C26H19ClN4O2/c1-15-4-5-16(13-28)10-22(15)31-25-19-11-17(18-6-8-20(27)24(12-18)33-3)7-9-21(19)29-14-23(25)30(2)26(31)32/h4-12,14H,1-3H3
InChIKeyXGNAQTCFRAZWTF-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.39
Rot. Bonds3

About 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile

3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile (PubChem CID 134438375) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
PubChem CID134438375
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
SMILESCOc1cc(-c2ccc3ncc4c(c3c2)n(-c2cc(C#N)ccc2C)c(=O)n4C)ccc1Cl
InChIInChI=1S/C26H19ClN4O2/c1-15-4-5-16(13-28)10-22(15)31-25-19-11-17(18-6-8-20(27)24(12-18)33-3)7-9-21(19)29-14-23(25)30(2)26(31)32/h4-12,14H,1-3H3
InChIKeyXGNAQTCFRAZWTF-UHFFFAOYSA-N
XLogP5.39
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile (CID 134438375) is 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile is COc1cc(-c2ccc3ncc4c(c3c2)n(-c2cc(C#N)ccc2C)c(=O)n4C)ccc1Cl.
What is the InChIKey of 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
The InChIKey is XGNAQTCFRAZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-15-4-5-16(13-28)10-22(15)31-25-19-11-17(18-6-8-20(27)24(12-18)33-3)7-9-21(19)29-14-23(25)30(2)26(31)32/h4-12,14H,1-3H3.
What are the key properties of 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile?
3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile has a molecular weight of 454.92 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 134438375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).