N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

C37H45N7O6S — CID 90005502

About N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (PubChem CID 90005502) has the molecular formula C37H45N7O6S and a molecular weight of 715.88 g/mol. Its IUPAC name is N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
• PubChem CID: 90005502
• Molecular Formula: C37H45N7O6S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.32
• IUPAC Name: N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(N2CCN(CCOCc3ccccc3)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
• InChI: InChI=1S/C37H45N7O6S/c1-28-24-36(42-20-18-41(19-21-42)22-23-50-27-29-8-4-3-5-9-29)39-33-13-12-30(25-32(28)33)38-37(45)26-43(31-14-16-40(2)17-15-31)51(48,49)35-11-7-6-10-34(35)44(46)47/h3-13,24-25,31H,14-23,26-27H2,1-2H3,(H,38,45)
• InChIKey: HNJAYEJJGDQROE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 141.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?

The IUPAC name of N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (CID 90005502) is N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.

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

The canonical SMILES for N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is Cc1cc(N2CCN(CCOCc3ccccc3)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.

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

The InChIKey is HNJAYEJJGDQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O6S/c1-28-24-36(42-20-18-41(19-21-42)22-23-50-27-29-8-4-3-5-9-29)39-33-13-12-30(25-32(28)33)38-37(45)26-43(31-14-16-40(2)17-15-31)51(48,49)35-11-7-6-10-34(35)44(46)47/h3-13,24-25,31H,14-23,26-27H2,1-2H3,(H,38,45).

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

N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 715.88 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-2-[4-(2-phenylmethoxyethyl)piperazin-1-yl]quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90005502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).