6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide

C56H62N8O8S2 — CID 145189622

About 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide

6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide (PubChem CID 145189622) has the molecular formula C56H62N8O8S2 and a molecular weight of 1039.29 g/mol. Its IUPAC name is 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide
• PubChem CID: 145189622
• Molecular Formula: C56H62N8O8S2
• Molecular Weight: 1039.29 g/mol
• Exact Mass: 1038.41
• IUPAC Name: 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)CC(C(C)CCc2nc(C)cc(C4CC(C(C)C)c5nc(C(=O)NCc6ccc(S(=O)(=O)CC)cc6)ccc5C4=O)n2)C(c2cc(C)nc(C)n2)C3=O)cc1
• InChI: InChI=1S/C56H62N8O8S2/c1-9-73(69,70)38-16-12-36(13-17-38)29-57-55(67)45-22-20-40-48(62-45)28-43(51(54(40)66)49-26-33(6)59-35(8)61-49)32(5)11-24-50-60-34(7)25-47(63-50)44-27-42(31(3)4)52-41(53(44)65)21-23-46(64-52)56(68)58-30-37-14-18-39(19-15-37)74(71,72)10-2/h12-23,25-26,31-32,42-44,51H,9-11,24,27-30H2,1-8H3,(H,57,67)(H,58,68)
• InChIKey: OVYHBMHIZRMVAW-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 237.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.29
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide?

The IUPAC name of 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide (CID 145189622) is 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide.

What is the SMILES notation for 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide?

The canonical SMILES for 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(n2)CC(C(C)CCc2nc(C)cc(C4CC(C(C)C)c5nc(C(=O)NCc6ccc(S(=O)(=O)CC)cc6)ccc5C4=O)n2)C(c2cc(C)nc(C)n2)C3=O)cc1.

What is the InChIKey of 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide?

The InChIKey is OVYHBMHIZRMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N8O8S2/c1-9-73(69,70)38-16-12-36(13-17-38)29-57-55(67)45-22-20-40-48(62-45)28-43(51(54(40)66)49-26-33(6)59-35(8)61-49)32(5)11-24-50-60-34(7)25-47(63-50)44-27-42(31(3)4)52-41(53(44)65)21-23-46(64-52)56(68)58-30-37-14-18-39(19-15-37)74(71,72)10-2/h12-23,25-26,31-32,42-44,51H,9-11,24,27-30H2,1-8H3,(H,57,67)(H,58,68).

What are the key properties of 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide?

6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide has a molecular weight of 1039.29 g/mol, XLogP of 7.95, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[6-(2,6-dimethylpyrimidin-4-yl)-2-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5-oxo-7,8-dihydro-6H-quinolin-7-yl]butyl]-6-methylpyrimidin-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-8-propan-2-yl-7,8-dihydro-6H-quinoline-2-carboxamide is sourced from PubChem (CID 145189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).