N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C26H28N4O5S — CID 122704013

IUPACN-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(=O)n(C)n2)C3=O)cc1
InChIInChI=1S/C26H28N4O5S/c1-5-36(34,35)18-8-6-17(7-9-18)15-22(31)28-21-14-16(2)24-19(27-21)12-13-26(3,25(24)33)20-10-11-23(32)30(4)29-20/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,28,31)
InChIKeyPTBOXOCDNFSZEK-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.55
Rot. Bonds6

About N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122704013) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122704013
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(=O)n(C)n2)C3=O)cc1
InChIInChI=1S/C26H28N4O5S/c1-5-36(34,35)18-8-6-17(7-9-18)15-22(31)28-21-14-16(2)24-19(27-21)12-13-26(3,25(24)33)20-10-11-23(32)30(4)29-20/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,28,31)
InChIKeyPTBOXOCDNFSZEK-UHFFFAOYSA-N
XLogP2.55
TPSA128.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704060
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-5-methylpyridazin-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704128
N-[4,6-dimethyl-6-(1-methylbenzimidazol-5-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122704143
2-(4-ethylsulfonylphenyl)-N-[6-(6-methoxy-1-methylpyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 135225804
N-[6-(1,6-dimethoxypyridazin-1-ium-3-yl)-4,6-dimethyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135228577
2-(4-ethylsulfonylphenyl)-N-(6-methyl-5-oxo-6-pyrazol-1-yl-7,8-dihydroquinolin-2-yl)acetamide
CID 122704123
N-[4,6-dimethyl-6-(4-methyl-2-oxo-1H-pyridin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfinylphenyl)acetamide
CID 156569113
2-(4-ethylsulfonylphenyl)-N-[6-(3-fluoro-2-methylimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]acetamide
CID 122704114
6-[6-[3-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]amino]-2-oxoethyl]phenyl]sulfonylpropyl]-2-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-6-methyl-5-oxo-7,8-dihydroquinoline-2-carboxamide
CID 170605279
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 118143436
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 118145052
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145751

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 122704013) is N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c3c(n2)CCC(C)(c2ccc(=O)n(C)n2)C3=O)cc1.
What is the InChIKey of N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is PTBOXOCDNFSZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-5-36(34,35)18-8-6-17(7-9-18)15-22(31)28-21-14-16(2)24-19(27-21)12-13-26(3,25(24)33)20-10-11-23(32)30(4)29-20/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,28,31).
What are the key properties of N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 508.60 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethyl-6-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122704013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).