N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide

C41H56N4O9S — CID 67496225

About N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide

N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide (PubChem CID 67496225) has the molecular formula C41H56N4O9S and a molecular weight of 780.98 g/mol. Its IUPAC name is N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide
• PubChem CID: 67496225
• Molecular Formula: C41H56N4O9S
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.38
• IUPAC Name: N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CNC(=O)N4CCOCC4)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C41H56N4O9S/c1-31-5-12-36(13-6-31)55(47,48)45-27-35(26-42-41(46)44-16-20-51-21-17-44)40(34-10-7-32(8-11-34)29-52-24-23-50-3)39(28-45)54-30-33-9-14-38-37(25-33)43(18-22-53-38)15-4-19-49-2/h5-14,25,35,39-40H,4,15-24,26-30H2,1-3H3,(H,42,46)/t35-,39+,40+/m1/s1
• InChIKey: CLDVKTNNNQRBET-LOFIATCASA-N
• XLogP: 4.42
• TPSA: 128.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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 N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide?

The IUPAC name of N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide (CID 67496225) is N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide?

The canonical SMILES for N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CNC(=O)N4CCOCC4)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide?

The InChIKey is CLDVKTNNNQRBET-LOFIATCASA-N. The full InChI is InChI=1S/C41H56N4O9S/c1-31-5-12-36(13-6-31)55(47,48)45-27-35(26-42-41(46)44-16-20-51-21-17-44)40(34-10-7-32(8-11-34)29-52-24-23-50-3)39(28-45)54-30-33-9-14-38-37(25-33)43(18-22-53-38)15-4-19-49-2/h5-14,25,35,39-40H,4,15-24,26-30H2,1-3H3,(H,42,46)/t35-,39+,40+/m1/s1.

What are the key properties of N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide?

N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide has a molecular weight of 780.98 g/mol, XLogP of 4.42, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 67496225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).