2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid

C25H30N4O6S — CID 136649648

About 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid (PubChem CID 136649648) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
• PubChem CID: 136649648
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid
• SMILES: CCCC(O/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1)C(=O)O
• InChI: InChI=1S/C25H30N4O6S/c1-5-6-21(25(31)32)35-27-23-19-13-18(15-7-9-16(10-8-15)36(33,34)28(2)3)17-11-12-29(4)14-20(17)22(19)26-24(23)30/h7-10,13,21H,5-6,11-12,14H2,1-4H3,(H,31,32)(H,26,27,30)
• InChIKey: ICUAOTUHIWLJQX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid?

The IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid (CID 136649648) is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid.

What is the SMILES notation for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid?

The canonical SMILES for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid is CCCC(O/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1)C(=O)O.

What is the InChIKey of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid?

The InChIKey is ICUAOTUHIWLJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-5-6-21(25(31)32)35-27-23-19-13-18(15-7-9-16(10-8-15)36(33,34)28(2)3)17-11-12-29(4)14-20(17)22(19)26-24(23)30/h7-10,13,21H,5-6,11-12,14H2,1-4H3,(H,31,32)(H,26,27,30).

What are the key properties of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid?

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid has a molecular weight of 514.60 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxypentanoic acid is sourced from PubChem (CID 136649648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).