N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide

C36H37N5O4S — CID 4519360

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 4519360) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide
• PubChem CID: 4519360
• Molecular Formula: C36H37N5O4S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.26
• IUPAC Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)CC(N(C(=O)CSc3nc4c(cc3C#N)CC(c3ccccc3)CC4)C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C36H37N5O4S/c1-23(42)38-28-13-15-30(16-14-28)41-33(43)20-32(36(41)45)40(29-10-6-3-7-11-29)34(44)22-46-35-27(21-37)19-26-18-25(12-17-31(26)39-35)24-8-4-2-5-9-24/h2,4-5,8-9,13-16,19,25,29,32H,3,6-7,10-12,17-18,20,22H2,1H3,(H,38,42)
• InChIKey: AIJOPWKRHSPWPQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 123.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
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 N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide?

The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide (CID 4519360) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide.

What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide?

The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide is CC(=O)Nc1ccc(N2C(=O)CC(N(C(=O)CSc3nc4c(cc3C#N)CC(c3ccccc3)CC4)C3CCCCC3)C2=O)cc1.

What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide?

The InChIKey is AIJOPWKRHSPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4S/c1-23(42)38-28-13-15-30(16-14-28)41-33(43)20-32(36(41)45)40(29-10-6-3-7-11-29)34(44)22-46-35-27(21-37)19-26-18-25(12-17-31(26)39-35)24-8-4-2-5-9-24/h2,4-5,8-9,13-16,19,25,29,32H,3,6-7,10-12,17-18,20,22H2,1H3,(H,38,42).

What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide?

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 635.79 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 4519360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).