2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde

C34H42N2O8S — CID 87593981

About 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde

2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde (PubChem CID 87593981) has the molecular formula C34H42N2O8S and a molecular weight of 638.78 g/mol. Its IUPAC name is 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde
• PubChem CID: 87593981
• Molecular Formula: C34H42N2O8S
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.27
• IUPAC Name: 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC=O)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C34H42N2O8S/c1-25-5-12-29(13-6-25)45(38,39)36-22-32(43-20-17-37)34(27-8-10-28(41-3)11-9-27)33(23-36)44-24-26-7-14-31-30(21-26)35(16-19-42-31)15-4-18-40-2/h5-14,17,21,32-34H,4,15-16,18-20,22-24H2,1-3H3/t32-,33+,34+/m1/s1
• InChIKey: GIHQHJIBNONQEG-WKNISULPSA-N
• XLogP: 4.20
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde?

The IUPAC name of 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde (CID 87593981) is 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde.

What is the SMILES notation for 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde?

The canonical SMILES for 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC=O)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde?

The InChIKey is GIHQHJIBNONQEG-WKNISULPSA-N. The full InChI is InChI=1S/C34H42N2O8S/c1-25-5-12-29(13-6-25)45(38,39)36-22-32(43-20-17-37)34(27-8-10-28(41-3)11-9-27)33(23-36)44-24-26-7-14-31-30(21-26)35(16-19-42-31)15-4-18-40-2/h5-14,17,21,32-34H,4,15-16,18-20,22-24H2,1-3H3/t32-,33+,34+/m1/s1.

What are the key properties of 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde?

2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde has a molecular weight of 638.78 g/mol, XLogP of 4.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxyacetaldehyde is sourced from PubChem (CID 87593981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).