[4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate

C36H42N4O6S — CID 87886683

About [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate

[4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate (PubChem CID 87886683) has the molecular formula C36H42N4O6S and a molecular weight of 658.82 g/mol. Its IUPAC name is [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate
• PubChem CID: 87886683
• Molecular Formula: C36H42N4O6S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.28
• IUPAC Name: [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(CCc2ccccc2)CC1
• InChI: InChI=1S/C36H42N4O6S/c1-36(2,3)45-35(42)38(4)32(34(41)40-24-22-39(23-25-40)21-19-27-10-6-5-7-11-27)26-28-14-16-30(17-15-28)46-47(43,44)33-31-13-9-8-12-29(31)18-20-37-33/h5-18,20,32H,19,21-26H2,1-4H3/t32-/m0/s1
• InChIKey: UZQJJWAXVDBPNS-YTTGMZPUSA-N
• XLogP: 5.17
• TPSA: 109.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate?

The IUPAC name of [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate (CID 87886683) is [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate.

What is the SMILES notation for [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate?

The canonical SMILES for [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(CCc2ccccc2)CC1.

What is the InChIKey of [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate?

The InChIKey is UZQJJWAXVDBPNS-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42N4O6S/c1-36(2,3)45-35(42)38(4)32(34(41)40-24-22-39(23-25-40)21-19-27-10-6-5-7-11-27)26-28-14-16-30(17-15-28)46-47(43,44)33-31-13-9-8-12-29(31)18-20-37-33/h5-18,20,32H,19,21-26H2,1-4H3/t32-/m0/s1.

What are the key properties of [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate?

[4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate has a molecular weight of 658.82 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate is sourced from PubChem (CID 87886683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).