4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

C37H28N4O4S — CID 87185338

IUPAC4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCc1ccc(S(=O)(=O)O)cc1.Cn1c(=O)n(-c2ccc3ccccc3c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H20N4O.C7H8O3S/c1-33-28-18-32-27-13-11-21(23-14-22-8-4-5-9-26(22)31-17-23)16-25(27)29(28)34(30(33)35)24-12-10-19-6-2-3-7-20(19)15-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-18H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIAPOAAKXXIBKRH-UHFFFAOYSA-N
MW624.72 g/mol
LogP7.49
Rot. Bonds3

About 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (PubChem CID 87185338) has the molecular formula C37H28N4O4S and a molecular weight of 624.72 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
PubChem CID87185338
Molecular FormulaC37H28N4O4S
Molecular Weight624.72 g/mol
Exact Mass624.18
IUPAC Name4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCc1ccc(S(=O)(=O)O)cc1.Cn1c(=O)n(-c2ccc3ccccc3c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H20N4O.C7H8O3S/c1-33-28-18-32-27-13-11-21(23-14-22-8-4-5-9-26(22)31-17-23)16-25(27)29(28)34(30(33)35)24-12-10-19-6-2-3-7-20(19)15-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-18H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIAPOAAKXXIBKRH-UHFFFAOYSA-N
XLogP7.49
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-phenyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 73977447
3-Methyl-1-(4-methylphenyl)-8-pyridin-4-ylimidazo[4,5-c]quinolin-2-one
CID 73977449
4-[3-Methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzenesulfonamide
CID 127045644
3-Methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 127046447
4-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-8-yl]benzenesulfonamide
CID 127048031
1-Methyl-3-[(4-propan-2-ylphenyl)methyl]-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 155528972
1-Methyl-3-[(4-methylphenyl)methyl]-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 155548110
3-Methyl-8-quinolin-3-yl-1-(3-trifluoromethyl-phenyl)-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 11978212
8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118087321
Dactolisib Tosylate
CID 49803145
(S)-3-methyl-1-(1-(methanesulfonyl)pyrrolidin-3-yl)-8-(6-phenylpyridin-3-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one
CID 118101685
3-methyl-8-(6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-1-(1-p-toluenesulfonylpyrrolidin-3-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one
CID 118101862

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (CID 87185338) is 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is Cc1ccc(S(=O)(=O)O)cc1.Cn1c(=O)n(-c2ccc3ccccc3c2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The InChIKey is IAPOAAKXXIBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O.C7H8O3S/c1-33-28-18-32-27-13-11-21(23-14-22-8-4-5-9-26(22)31-17-23)16-25(27)29(28)34(30(33)35)24-12-10-19-6-2-3-7-20(19)15-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-18H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one has a molecular weight of 624.72 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 87185338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).