4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide

C33H40N4O3S — CID 45209701

About 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide

4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide (PubChem CID 45209701) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
• PubChem CID: 45209701
• Molecular Formula: C33H40N4O3S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.28
• IUPAC Name: 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
• SMILES: CSc1ccc2cc(CN(CCC3=CCCCC3)C(=O)c3ccc(NC(C)=O)cc3)c(N3CCC(O)CC3)nc2c1
• InChI: InChI=1S/C33H40N4O3S/c1-23(38)34-28-11-8-25(9-12-28)33(40)37(17-14-24-6-4-3-5-7-24)22-27-20-26-10-13-30(41-2)21-31(26)35-32(27)36-18-15-29(39)16-19-36/h6,8-13,20-21,29,39H,3-5,7,14-19,22H2,1-2H3,(H,34,38)
• InChIKey: HDEKVUYLJJEMIA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?

The IUPAC name of 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide (CID 45209701) is 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?

The canonical SMILES for 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide is CSc1ccc2cc(CN(CCC3=CCCCC3)C(=O)c3ccc(NC(C)=O)cc3)c(N3CCC(O)CC3)nc2c1.

What is the InChIKey of 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?

The InChIKey is HDEKVUYLJJEMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-23(38)34-28-11-8-25(9-12-28)33(40)37(17-14-24-6-4-3-5-7-24)22-27-20-26-10-13-30(41-2)21-31(26)35-32(27)36-18-15-29(39)16-19-36/h6,8-13,20-21,29,39H,3-5,7,14-19,22H2,1-2H3,(H,34,38).

What are the key properties of 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide?

4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide has a molecular weight of 572.78 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide is sourced from PubChem (CID 45209701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).