N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

C30H39N7O6S — CID 90005536

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (PubChem CID 90005536) has the molecular formula C30H39N7O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
• PubChem CID: 90005536
• Molecular Formula: C30H39N7O6S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.27
• IUPAC Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
• InChI: InChI=1S/C30H39N7O6S/c1-22-19-29(35-15-13-34(14-16-35)17-18-38)32-26-8-7-23(20-25(22)26)31-30(39)21-36(24-9-11-33(2)12-10-24)44(42,43)28-6-4-3-5-27(28)37(40)41/h3-8,19-20,24,38H,9-18,21H2,1-2H3,(H,31,39)
• InChIKey: SDJJNXWHICICHB-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 152.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?

The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (CID 90005536) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.

What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?

The InChIKey is SDJJNXWHICICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O6S/c1-22-19-29(35-15-13-34(14-16-35)17-18-38)32-26-8-7-23(20-25(22)26)31-30(39)21-36(24-9-11-33(2)12-10-24)44(42,43)28-6-4-3-5-27(28)37(40)41/h3-8,19-20,24,38H,9-18,21H2,1-2H3,(H,31,39).

What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 625.75 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90005536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).