6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C42H59N3O8S — CID 67388752

About 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67388752) has the molecular formula C42H59N3O8S and a molecular weight of 766.01 g/mol. Its IUPAC name is 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67388752
• Molecular Formula: C42H59N3O8S
• Molecular Weight: 766.01 g/mol
• Exact Mass: 765.40
• IUPAC Name: 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CCOC(C)COCc1ccc([C@H]2C[C@H](CN3CCOCC3)NC[C@@H]2OC(c2ccc3c(c2)N(CCCOC)CCO3)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C42H59N3O8S/c1-5-51-32(3)29-50-30-33-9-11-34(12-10-33)38-26-36(28-44-18-22-49-23-19-44)43-27-41(38)53-42(54(46,47)37-14-7-31(2)8-15-37)35-13-16-40-39(25-35)45(20-24-52-40)17-6-21-48-4/h7-16,25,32,36,38,41-43H,5-6,17-24,26-30H2,1-4H3/t32?,36-,38-,41+,42?/m1/s1
• InChIKey: ZBORLMCTWRNYMD-MHAPSHTPSA-N
• XLogP: 5.51
• TPSA: 108.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 67388752) is 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is CCOC(C)COCc1ccc([C@H]2C[C@H](CN3CCOCC3)NC[C@@H]2OC(c2ccc3c(c2)N(CCCOC)CCO3)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ZBORLMCTWRNYMD-MHAPSHTPSA-N. The full InChI is InChI=1S/C42H59N3O8S/c1-5-51-32(3)29-50-30-33-9-11-34(12-10-33)38-26-36(28-44-18-22-49-23-19-44)43-27-41(38)53-42(54(46,47)37-14-7-31(2)8-15-37)35-13-16-40-39(25-35)45(20-24-52-40)17-6-21-48-4/h7-16,25,32,36,38,41-43H,5-6,17-24,26-30H2,1-4H3/t32?,36-,38-,41+,42?/m1/s1.

What are the key properties of 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 766.01 g/mol, XLogP of 5.51, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,6R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-6-(morpholin-4-ylmethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67388752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).