N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide

C25H28Cl2N4O6S — CID 59296048

About N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 59296048) has the molecular formula C25H28Cl2N4O6S and a molecular weight of 583.49 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
• PubChem CID: 59296048
• Molecular Formula: C25H28Cl2N4O6S
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.11
• IUPAC Name: N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide
• SMILES: CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
• InChI: InChI=1S/C25H28Cl2N4O6S/c1-28-38(35,36)18-3-4-19-20(11-18)24(33)30-13-21(19)25(34)29-12-15(32)14-31-8-6-16(7-9-31)37-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,28,32H,6-9,12,14H2,1H3,(H,29,34)(H,30,33)/t15-/m1/s1
• InChIKey: AMEQLQYPRVOFMB-OAHLLOKOSA-N
• XLogP: 2.38
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?

The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide (CID 59296048) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1.

What is the InChIKey of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?

The InChIKey is AMEQLQYPRVOFMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28Cl2N4O6S/c1-28-38(35,36)18-3-4-19-20(11-18)24(33)30-13-21(19)25(34)29-12-15(32)14-31-8-6-16(7-9-31)37-17-2-5-22(26)23(27)10-17/h2-5,10-11,13,15-16,28,32H,6-9,12,14H2,1H3,(H,29,34)(H,30,33)/t15-/m1/s1.

What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide?

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 583.49 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-(methylsulfamoyl)-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 59296048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).