4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide

C28H30N4O4S — CID 89080279

About 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide

4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide (PubChem CID 89080279) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
• PubChem CID: 89080279
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide
• SMILES: CC(=O)c1nccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C=O)C(C)C)CC4)cc3)cc12
• InChI: InChI=1S/C28H30N4O4S/c1-20(2)27(19-33)30-37(35,36)32-16-14-31(15-17-32)25-10-7-22(8-11-25)4-5-23-6-9-24-12-13-29-28(21(3)34)26(24)18-23/h6-13,18-20,27,30H,14-17H2,1-3H3/t27-/m0/s1
• InChIKey: GGKBBGJECIAVMC-MHZLTWQESA-N
• XLogP: 3.02
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide?

The IUPAC name of 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide (CID 89080279) is 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide.

What is the SMILES notation for 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide?

The canonical SMILES for 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide is CC(=O)c1nccc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C=O)C(C)C)CC4)cc3)cc12.

What is the InChIKey of 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide?

The InChIKey is GGKBBGJECIAVMC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-20(2)27(19-33)30-37(35,36)32-16-14-31(15-17-32)25-10-7-22(8-11-25)4-5-23-6-9-24-12-13-29-28(21(3)34)26(24)18-23/h6-13,18-20,27,30H,14-17H2,1-3H3/t27-/m0/s1.

What are the key properties of 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide?

4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(1-acetylisoquinolin-7-yl)ethynyl]phenyl]-N-[(2R)-3-methyl-1-oxobutan-2-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 89080279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).