6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C39H53N3O8S — CID 68832176

About 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 68832176) has the molecular formula C39H53N3O8S and a molecular weight of 723.93 g/mol. Its IUPAC name is 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 68832176
• Molecular Formula: C39H53N3O8S
• Molecular Weight: 723.93 g/mol
• Exact Mass: 723.36
• IUPAC Name: 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCCCN4CCOCC4)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C39H53N3O8S/c1-30-6-13-34(14-7-30)51(43,44)42-27-37(48-22-4-16-40-18-23-47-24-19-40)39(32-9-11-33(46-3)12-10-32)38(28-42)50-29-31-8-15-36-35(26-31)41(20-25-49-36)17-5-21-45-2/h6-15,26,37-39H,4-5,16-25,27-29H2,1-3H3/t37-,38+,39+/m1/s1
• InChIKey: RVNXJQNYAAUBLY-VFBMNZBOSA-N
• XLogP: 4.72
• TPSA: 99.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.93
LogP ≤ 5	4.72
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 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 68832176) is 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OCCCN4CCOCC4)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is RVNXJQNYAAUBLY-VFBMNZBOSA-N. The full InChI is InChI=1S/C39H53N3O8S/c1-30-6-13-34(14-7-30)51(43,44)42-27-37(48-22-4-16-40-18-23-47-24-19-40)39(32-9-11-33(46-3)12-10-32)38(28-42)50-29-31-8-15-36-35(26-31)41(20-25-49-36)17-5-21-45-2/h6-15,26,37-39H,4-5,16-25,27-29H2,1-3H3/t37-,38+,39+/m1/s1.

What are the key properties of 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 723.93 g/mol, XLogP of 4.72, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4S,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-morpholin-4-ylpropoxy)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68832176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).