2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C34H42N4O4S — CID 23888964

About 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23888964) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23888964
• Molecular Formula: C34H42N4O4S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.29
• IUPAC Name: 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: CCC(C)(C)C1CCc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(OC)cc4)C3=O)c(C#N)cc2C1
• InChI: InChI=1S/C34H42N4O4S/c1-5-34(2,3)24-11-16-28-22(18-24)17-23(20-35)32(36-28)43-21-31(40)37(25-9-7-6-8-10-25)29-19-30(39)38(33(29)41)26-12-14-27(42-4)15-13-26/h12-15,17,24-25,29H,5-11,16,18-19,21H2,1-4H3
• InChIKey: MNVUUPJDRUSHFJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23888964) is 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is CCC(C)(C)C1CCc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(OC)cc4)C3=O)c(C#N)cc2C1.

What is the InChIKey of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The InChIKey is MNVUUPJDRUSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-5-34(2,3)24-11-16-28-22(18-24)17-23(20-35)32(36-28)43-21-31(40)37(25-9-7-6-8-10-25)29-19-30(39)38(33(29)41)26-12-14-27(42-4)15-13-26/h12-15,17,24-25,29H,5-11,16,18-19,21H2,1-4H3.

What are the key properties of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 602.80 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23888964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).