4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide

C35H40N6O4S — CID 71234113

About 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide

4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide (PubChem CID 71234113) has the molecular formula C35H40N6O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide
• PubChem CID: 71234113
• Molecular Formula: C35H40N6O4S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.28
• IUPAC Name: 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)Cc2cccc3cccnc23)CC1
• InChI: InChI=1S/C35H40N6O4S/c1-26-8-2-3-12-31(26)39-20-22-40(23-21-39)32-15-14-28(35(43)37-17-7-19-41-18-6-13-33(41)42)24-30(32)38-46(44,45)25-29-10-4-9-27-11-5-16-36-34(27)29/h2-5,8-12,14-16,24,38H,6-7,13,17-23,25H2,1H3,(H,37,43)
• InChIKey: QLXAZTKITVRHEF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?

The IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide (CID 71234113) is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide.

What is the SMILES notation for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?

The canonical SMILES for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)Cc2cccc3cccnc23)CC1.

What is the InChIKey of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?

The InChIKey is QLXAZTKITVRHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-26-8-2-3-12-31(26)39-20-22-40(23-21-39)32-15-14-28(35(43)37-17-7-19-41-18-6-13-33(41)42)24-30(32)38-46(44,45)25-29-10-4-9-27-11-5-16-36-34(27)29/h2-5,8-12,14-16,24,38H,6-7,13,17-23,25H2,1H3,(H,37,43).

What are the key properties of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide?

4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide has a molecular weight of 640.81 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(quinolin-8-ylmethylsulfonylamino)benzamide is sourced from PubChem (CID 71234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).