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]oxy-1-(3-methylmorpholin-4-yl)ethanone

C39H51N3O9S — CID 68832174

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]oxy-1-(3-methylmorpholin-4-yl)ethanone

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]oxy-1-(3-methylmorpholin-4-yl)ethanone (PubChem CID 68832174) has the molecular formula C39H51N3O9S and a molecular weight of 737.92 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]oxy-1-(3-methylmorpholin-4-yl)ethanone.

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]oxy-1-(3-methylmorpholin-4-yl)ethanone
• PubChem CID: 68832174
• Molecular Formula: C39H51N3O9S
• Molecular Weight: 737.92 g/mol
• Exact Mass: 737.33
• 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]oxy-1-(3-methylmorpholin-4-yl)ethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC(=O)N4CCOCC4C)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C39H51N3O9S/c1-28-6-13-33(14-7-28)52(44,45)41-23-36(50-26-30-8-15-35-34(22-30)40(17-21-49-35)16-5-19-46-3)39(31-9-11-32(47-4)12-10-31)37(24-41)51-27-38(43)42-18-20-48-25-29(42)2/h6-15,22,29,36-37,39H,5,16-21,23-27H2,1-4H3/t29?,36-,37+,39+/m0/s1
• InChIKey: NKSRJXVPONWXHQ-ZHSVSLOZSA-N
• XLogP: 4.24
• TPSA: 116.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.92
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]oxy-1-(3-methylmorpholin-4-yl)ethanone?

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]oxy-1-(3-methylmorpholin-4-yl)ethanone (CID 68832174) 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]oxy-1-(3-methylmorpholin-4-yl)ethanone.

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]oxy-1-(3-methylmorpholin-4-yl)ethanone?

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]oxy-1-(3-methylmorpholin-4-yl)ethanone is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCC(=O)N4CCOCC4C)[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]oxy-1-(3-methylmorpholin-4-yl)ethanone?

The InChIKey is NKSRJXVPONWXHQ-ZHSVSLOZSA-N. The full InChI is InChI=1S/C39H51N3O9S/c1-28-6-13-33(14-7-28)52(44,45)41-23-36(50-26-30-8-15-35-34(22-30)40(17-21-49-35)16-5-19-46-3)39(31-9-11-32(47-4)12-10-31)37(24-41)51-27-38(43)42-18-20-48-25-29(42)2/h6-15,22,29,36-37,39H,5,16-21,23-27H2,1-4H3/t29?,36-,37+,39+/m0/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]oxy-1-(3-methylmorpholin-4-yl)ethanone?

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]oxy-1-(3-methylmorpholin-4-yl)ethanone has a molecular weight of 737.92 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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]oxy-1-(3-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 68832174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).