(3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]

C32H46N2O7 — CID 66844889

About (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]

(3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] (PubChem CID 66844889) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine].

Molecular Properties

• Compound Name: (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]
• PubChem CID: 66844889
• Molecular Formula: C32H46N2O7
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.33
• IUPAC Name: (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@]34OCCOc3cc(COC[C@@H](C)COC)ccc34)cc21
• InChI: InChI=1S/C32H46N2O7/c1-24(20-36-3)21-37-22-26-5-7-27-30(18-26)39-15-16-41-32(27)9-10-33-19-31(32)40-23-25-6-8-29-28(17-25)34(12-14-38-29)11-4-13-35-2/h5-8,17-18,24,31,33H,4,9-16,19-23H2,1-3H3/t24-,31-,32-/m0/s1
• InChIKey: ZIIUMBXWGOKQSI-WGFGNGDISA-N
• XLogP: 3.90
• TPSA: 79.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.90
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 (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?

The IUPAC name of (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] (CID 66844889) is (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine].

What is the SMILES notation for (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?

The canonical SMILES for (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@]34OCCOc3cc(COC[C@@H](C)COC)ccc34)cc21.

What is the InChIKey of (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?

The InChIKey is ZIIUMBXWGOKQSI-WGFGNGDISA-N. The full InChI is InChI=1S/C32H46N2O7/c1-24(20-36-3)21-37-22-26-5-7-27-30(18-26)39-15-16-41-32(27)9-10-33-19-31(32)40-23-25-6-8-29-28(17-25)34(12-14-38-29)11-4-13-35-2/h5-8,17-18,24,31,33H,4,9-16,19-23H2,1-3H3/t24-,31-,32-/m0/s1.

What are the key properties of (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?

(3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] has a molecular weight of 570.73 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,5S)-8-[[(2S)-3-methoxy-2-methylpropoxy]methyl]-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] is sourced from PubChem (CID 66844889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).