[4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

C38H35N5O6S2 — CID 10312629

About [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

[4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 10312629) has the molecular formula C38H35N5O6S2 and a molecular weight of 721.86 g/mol. Its IUPAC name is [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 10312629
• Molecular Formula: C38H35N5O6S2
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.20
• IUPAC Name: [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
• SMILES: Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
• InChI: InChI=1S/C38H35N5O6S2/c1-27-6-2-3-9-35(27)42-20-22-43(23-21-42)38(44)34(41-50(45,46)36-10-4-7-29-25-39-18-16-32(29)36)24-28-12-14-31(15-13-28)49-51(47,48)37-11-5-8-30-26-40-19-17-33(30)37/h2-19,25-26,34,41H,20-24H2,1H3/t34-/m0/s1
• InChIKey: WAGSQZRHHRUXAX-UMSFTDKQSA-N
• XLogP: 5.10
• TPSA: 138.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (CID 10312629) is [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.

What is the SMILES notation for [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1.

What is the InChIKey of [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?

The InChIKey is WAGSQZRHHRUXAX-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H35N5O6S2/c1-27-6-2-3-9-35(27)42-20-22-43(23-21-42)38(44)34(41-50(45,46)36-10-4-7-29-25-39-18-16-32(29)36)24-28-12-14-31(15-13-28)49-51(47,48)37-11-5-8-30-26-40-19-17-33(30)37/h2-19,25-26,34,41H,20-24H2,1H3/t34-/m0/s1.

What are the key properties of [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?

[4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 721.86 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 10312629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).