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

C29H32N4O4S — CID 23774870

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

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23774870) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[(3-cyano-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-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23774870
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: COc1ccc(N2C(=O)CC(N(C(=O)CSc3nc4c(cc3C#N)CCCC4)C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-37-23-13-11-22(12-14-23)33-26(34)16-25(29(33)36)32(21-8-3-2-4-9-21)27(35)18-38-28-20(17-30)15-19-7-5-6-10-24(19)31-28/h11-15,21,25H,2-10,16,18H2,1H3
• InChIKey: DDDFZEMKWPNQGE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 103.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.43
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-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-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23774870) is 2-[(3-cyano-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-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-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is COc1ccc(N2C(=O)CC(N(C(=O)CSc3nc4c(cc3C#N)CCCC4)C3CCCCC3)C2=O)cc1.

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

The InChIKey is DDDFZEMKWPNQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-37-23-13-11-22(12-14-23)33-26(34)16-25(29(33)36)32(21-8-3-2-4-9-21)27(35)18-38-28-20(17-30)15-19-7-5-6-10-24(19)31-28/h11-15,21,25H,2-10,16,18H2,1H3.

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

2-[(3-cyano-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 532.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-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 23774870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).