3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide

C41H49N3O6S — CID 91072799

About 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide

3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide (PubChem CID 91072799) has the molecular formula C41H49N3O6S and a molecular weight of 711.93 g/mol. Its IUPAC name is 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide
• PubChem CID: 91072799
• Molecular Formula: C41H49N3O6S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.33
• IUPAC Name: 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(CCCCOCCCCCCNC(Cc2ccccc2)[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C41H49N3O6S/c42-51(47,48)34-20-13-19-31(28-34)16-9-12-27-49-26-11-2-1-10-25-43-37(29-32-14-5-3-6-15-32)41(46)36-21-23-38(40-35(36)22-24-39(45)44-40)50-30-33-17-7-4-8-18-33/h3-8,13-15,17-24,28,37,41,43,46H,1-2,9-12,16,25-27,29-30H2,(H,44,45)(H2,42,47,48)/t37?,41-/m1/s1
• InChIKey: FYIAIJLSRAIISC-LSBRRTLXSA-N
• XLogP: 6.59
• TPSA: 143.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide?

The IUPAC name of 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide (CID 91072799) is 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide.

What is the SMILES notation for 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide?

The canonical SMILES for 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CCCCOCCCCCCNC(Cc2ccccc2)[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide?

The InChIKey is FYIAIJLSRAIISC-LSBRRTLXSA-N. The full InChI is InChI=1S/C41H49N3O6S/c42-51(47,48)34-20-13-19-31(28-34)16-9-12-27-49-26-11-2-1-10-25-43-37(29-32-14-5-3-6-15-32)41(46)36-21-23-38(40-35(36)22-24-39(45)44-40)50-30-33-17-7-4-8-18-33/h3-8,13-15,17-24,28,37,41,43,46H,1-2,9-12,16,25-27,29-30H2,(H,44,45)(H2,42,47,48)/t37?,41-/m1/s1.

What are the key properties of 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide?

3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide has a molecular weight of 711.93 g/mol, XLogP of 6.59, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[(1R)-1-hydroxy-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-3-phenylpropan-2-yl]amino]hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 91072799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).