6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride

C26H26ClN5O4S — CID 67423812

IUPAC6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)c4cncc(C(=O)N(C)C)c4)cc23)c1.Cl
InChIInChI=1S/C26H25N5O4S.ClH/c1-15-8-19(36(34)20-9-16(12-28-13-20)26(33)31(2)3)11-21-23(15)29-14-22(25(27)32)24(21)30-17-6-5-7-18(10-17)35-4;/h5-14H,1-4H3,(H2,27,32)(H,29,30);1H
InChIKeyCAZAWFAXWBQMCV-UHFFFAOYSA-N
MW540.05 g/mol
LogP4.08
Rot. Bonds7

About 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride

6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride (PubChem CID 67423812) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
PubChem CID67423812
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC Name6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)c4cncc(C(=O)N(C)C)c4)cc23)c1.Cl
InChIInChI=1S/C26H25N5O4S.ClH/c1-15-8-19(36(34)20-9-16(12-28-13-20)26(33)31(2)3)11-21-23(15)29-14-22(25(27)32)24(21)30-17-6-5-7-18(10-17)35-4;/h5-14H,1-4H3,(H2,27,32)(H,29,30);1H
InChIKeyCAZAWFAXWBQMCV-UHFFFAOYSA-N
XLogP4.08
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride with MolForge

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Related Compounds

6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 123169068
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
CID 123709132
8-(dimethylsulfamoyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 69119423
6-[2-(dimethylamino)ethylsulfinyl]-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 142969697
4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155
3-carbamoyl-8-methyl-4-(3-methylanilino)quinoline-6-carboxylic acid
CID 58946117
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride (CID 67423812) is 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)c4cncc(C(=O)N(C)C)c4)cc23)c1.Cl.
What is the InChIKey of 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
The InChIKey is CAZAWFAXWBQMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S.ClH/c1-15-8-19(36(34)20-9-16(12-28-13-20)26(33)31(2)3)11-21-23(15)29-14-22(25(27)32)24(21)30-17-6-5-7-18(10-17)35-4;/h5-14H,1-4H3,(H2,27,32)(H,29,30);1H.
What are the key properties of 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride?
6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride has a molecular weight of 540.05 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 67423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).