4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

C38H43N7O8S — CID 90005527

IUPAC4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cc(N2CCN(C(=O)CCC(=O)O)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C38H43N7O8S/c1-27-23-35(42-19-21-43(22-20-42)37(47)13-14-38(48)49)40-32-12-11-29(24-31(27)32)39-36(46)26-44(54(52,53)34-10-6-5-9-33(34)45(50)51)30-15-17-41(18-16-30)25-28-7-3-2-4-8-28/h2-12,23-24,30H,13-22,25-26H2,1H3,(H,39,46)(H,48,49)
InChIKeyYJPSMOHCUMXKIL-UHFFFAOYSA-N
MW757.87 g/mol
LogP4.26
Rot. Bonds13

About 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 90005527) has the molecular formula C38H43N7O8S and a molecular weight of 757.87 g/mol. Its IUPAC name is 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID90005527
Molecular FormulaC38H43N7O8S
Molecular Weight757.87 g/mol
Exact Mass757.29
IUPAC Name4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cc(N2CCN(C(=O)CCC(=O)O)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C38H43N7O8S/c1-27-23-35(42-19-21-43(22-20-42)37(47)13-14-38(48)49)40-32-12-11-29(24-31(27)32)39-36(46)26-44(54(52,53)34-10-6-5-9-33(34)45(50)51)30-15-17-41(18-16-30)25-28-7-3-2-4-8-28/h2-12,23-24,30H,13-22,25-26H2,1H3,(H,39,46)(H,48,49)
InChIKeyYJPSMOHCUMXKIL-UHFFFAOYSA-N
XLogP4.26
TPSA186.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.87
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 90005527) is 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is Cc1cc(N2CCN(C(=O)CCC(=O)O)CC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is YJPSMOHCUMXKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O8S/c1-27-23-35(42-19-21-43(22-20-42)37(47)13-14-38(48)49)40-32-12-11-29(24-31(27)32)39-36(46)26-44(54(52,53)34-10-6-5-9-33(34)45(50)51)30-15-17-41(18-16-30)25-28-7-3-2-4-8-28/h2-12,23-24,30H,13-22,25-26H2,1H3,(H,39,46)(H,48,49).
What are the key properties of 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 757.87 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetyl]amino]-4-methylquinolin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90005527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).