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

C52H54N8O8S2 — CID 170605279

About 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

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 (PubChem CID 170605279) has the molecular formula C52H54N8O8S2 and a molecular weight of 983.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170605279
• Molecular Formula: C52H54N8O8S2
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.35
• IUPAC Name: 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
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)CCC(C)(c2cc(CCCS(=O)(=O)c4ccc(CC(=O)Nc5ccc6c(n5)CCC(C)(c5cc(C)nc(C)n5)C6=O)cc4)nc(C)n2)C3=O)cc1
• InChI: InChI=1S/C52H54N8O8S2/c1-7-69(65,66)37-16-12-35(13-17-37)30-53-50(64)43-20-18-39-41(58-43)22-24-52(6,48(39)62)45-29-36(55-33(4)57-45)9-8-26-70(67,68)38-14-10-34(11-15-38)28-47(61)60-46-21-19-40-42(59-46)23-25-51(5,49(40)63)44-27-31(2)54-32(3)56-44/h10-21,27,29H,7-9,22-26,28,30H2,1-6H3,(H,53,64)(H,59,60,61)
• InChIKey: UXIRJQSHHFERCN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 237.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)CCC(C)(c2cc(CCCS(=O)(=O)c4ccc(CC(=O)Nc5ccc6c(n5)CCC(C)(c5cc(C)nc(C)n5)C6=O)cc4)nc(C)n2)C3=O)cc1.

What is the InChIKey of 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?

The InChIKey is UXIRJQSHHFERCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8O8S2/c1-7-69(65,66)37-16-12-35(13-17-37)30-53-50(64)43-20-18-39-41(58-43)22-24-52(6,48(39)62)45-29-36(55-33(4)57-45)9-8-26-70(67,68)38-14-10-34(11-15-38)28-47(61)60-46-21-19-40-42(59-46)23-25-51(5,49(40)63)44-27-31(2)54-32(3)56-44/h10-21,27,29H,7-9,22-26,28,30H2,1-6H3,(H,53,64)(H,59,60,61).

What are the key properties of 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?

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 has a molecular weight of 983.19 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170605279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).