N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide

C36H55N3O6 — CID 67061804

About N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide

N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide (PubChem CID 67061804) has the molecular formula C36H55N3O6 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide
• PubChem CID: 67061804
• Molecular Formula: C36H55N3O6
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.41
• IUPAC Name: N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)NC(C)=O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C36H55N3O6/c1-26(22-42-6)23-43-24-28-8-11-30(12-9-28)32-19-31(20-36(3,4)38-27(2)40)37-21-35(32)45-25-29-10-13-34-33(18-29)39(15-17-44-34)14-7-16-41-5/h8-13,18,26,31-32,35,37H,7,14-17,19-25H2,1-6H3,(H,38,40)/t26-,31+,32+,35-/m0/s1
• InChIKey: AMASZWDRWMWSIV-JBCHHCLFSA-N
• XLogP: 5.06
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide?

The IUPAC name of N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide (CID 67061804) is N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide.

What is the SMILES notation for N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide?

The canonical SMILES for N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)(C)NC(C)=O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide?

The InChIKey is AMASZWDRWMWSIV-JBCHHCLFSA-N. The full InChI is InChI=1S/C36H55N3O6/c1-26(22-42-6)23-43-24-28-8-11-30(12-9-28)32-19-31(20-36(3,4)38-27(2)40)37-21-35(32)45-25-29-10-13-34-33(18-29)39(15-17-44-34)14-7-16-41-5/h8-13,18,26,31-32,35,37H,7,14-17,19-25H2,1-6H3,(H,38,40)/t26-,31+,32+,35-/m0/s1.

What are the key properties of N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide?

N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide has a molecular weight of 625.85 g/mol, XLogP of 5.06, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]piperidin-2-yl]-2-methylpropan-2-yl]acetamide is sourced from PubChem (CID 67061804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).