1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine

C41H59N3O7S — CID 67061787

About 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine

1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine (PubChem CID 67061787) has the molecular formula C41H59N3O7S and a molecular weight of 738.00 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine
• PubChem CID: 67061787
• Molecular Formula: C41H59N3O7S
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.41
• IUPAC Name: 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@@H](CC(C)(C)N)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C41H59N3O7S/c1-30-8-15-36(16-9-30)52(45,46)44-25-40(51-29-33-12-17-39-38(22-33)43(19-21-50-39)18-7-20-47-5)37(23-35(44)24-41(3,4)42)34-13-10-32(11-14-34)28-49-27-31(2)26-48-6/h8-17,22,31,35,37,40H,7,18-21,23-29,42H2,1-6H3/t31-,35+,37+,40-/m0/s1
• InChIKey: JDTBIRRVYFZBIQ-OMKWNGMLSA-N
• XLogP: 6.29
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.00
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine (CID 67061787) is 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine.

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

The canonical SMILES for 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@@H](CC(C)(C)N)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine?

The InChIKey is JDTBIRRVYFZBIQ-OMKWNGMLSA-N. The full InChI is InChI=1S/C41H59N3O7S/c1-30-8-15-36(16-9-30)52(45,46)44-25-40(51-29-33-12-17-39-38(22-33)43(19-21-50-39)18-7-20-47-5)37(23-35(44)24-41(3,4)42)34-13-10-32(11-14-34)28-49-27-31(2)26-48-6/h8-17,22,31,35,37,40H,7,18-21,23-29,42H2,1-6H3/t31-,35+,37+,40-/m0/s1.

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

1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine has a molecular weight of 738.00 g/mol, XLogP of 6.29, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methylpropan-2-amine is sourced from PubChem (CID 67061787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).