4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile

C28H22N4O3S — CID 71565711

IUPAC4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile
SMILESCn1c(=O)n(-c2ccc(C3(S(C)(=O)=O)CC3)cc2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21
InChIInChI=1S/C28H22N4O3S/c1-31-25-17-30-24-12-7-20(19-5-3-18(16-29)4-6-19)15-23(24)26(25)32(27(31)33)22-10-8-21(9-11-22)28(13-14-28)36(2,34)35/h3-12,15,17H,13-14H2,1-2H3
InChIKeyIBOLTRSLANVQLS-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.45
Rot. Bonds4

About 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile

4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile (PubChem CID 71565711) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile
PubChem CID71565711
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile
SMILESCn1c(=O)n(-c2ccc(C3(S(C)(=O)=O)CC3)cc2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21
InChIInChI=1S/C28H22N4O3S/c1-31-25-17-30-24-12-7-20(19-5-3-18(16-29)4-6-19)15-23(24)26(25)32(27(31)33)22-10-8-21(9-11-22)28(13-14-28)36(2,34)35/h3-12,15,17H,13-14H2,1-2H3
InChIKeyIBOLTRSLANVQLS-UHFFFAOYSA-N
XLogP4.45
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile with MolForge

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Related Compounds

8-[6-(1-aminocyclopropyl)-3-pyridinyl]-3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 71565929
N-methyl-5-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]pyridine-2-carboxamide
CID 71565931
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 127048030
8-iodo-3-methyl-1-[4-[1-[methyl-oxo-(oxomethylidene)-λ6-sulfanyl]cyclopropyl]phenyl]imidazo[4,5-c]quinolin-2-one
CID 163653041
1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
CID 87185153
5-[8-[6-(dimethylamino)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]pyridine-2-carbonitrile
CID 57344183
2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 66895614
5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134438118
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 66846394
2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 144955468
3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
CID 134438375
1-(4-methoxyphenyl)-3-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-2-one
CID 134438123

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile (CID 71565711) is 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile is Cn1c(=O)n(-c2ccc(C3(S(C)(=O)=O)CC3)cc2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21.
What is the InChIKey of 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile?
The InChIKey is IBOLTRSLANVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-31-25-17-30-24-12-7-20(19-5-3-18(16-29)4-6-19)15-23(24)26(25)32(27(31)33)22-10-8-21(9-11-22)28(13-14-28)36(2,34)35/h3-12,15,17H,13-14H2,1-2H3.
What are the key properties of 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile?
4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile has a molecular weight of 494.58 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 71565711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).