2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde

C35H51N3O7 — CID 87685188

About 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde

2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde (PubChem CID 87685188) has the molecular formula C35H51N3O7 and a molecular weight of 625.81 g/mol. Its IUPAC name is 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde
• PubChem CID: 87685188
• Molecular Formula: C35H51N3O7
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.37
• IUPAC Name: 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC4CCCCN4CC=O)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C35H51N3O7/c1-40-18-5-14-37-16-19-43-31-12-9-28(22-30(31)37)26-44-32-23-36-24-33(45-34-6-3-4-13-38(34)15-17-39)35(32)29-10-7-27(8-11-29)25-42-21-20-41-2/h7-12,17,22,32-36H,3-6,13-16,18-21,23-26H2,1-2H3/t32-,33+,34?,35+/m0/s1
• InChIKey: JHKPCWQKJYNWSC-BYNDKFFRSA-N
• XLogP: 3.75
• TPSA: 90.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde?

The IUPAC name of 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde (CID 87685188) is 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde?

The canonical SMILES for 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC4CCCCN4CC=O)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde?

The InChIKey is JHKPCWQKJYNWSC-BYNDKFFRSA-N. The full InChI is InChI=1S/C35H51N3O7/c1-40-18-5-14-37-16-19-43-31-12-9-28(22-30(31)37)26-44-32-23-36-24-33(45-34-6-3-4-13-38(34)15-17-39)35(32)29-10-7-27(8-11-29)25-42-21-20-41-2/h7-12,17,22,32-36H,3-6,13-16,18-21,23-26H2,1-2H3/t32-,33+,34?,35+/m0/s1.

What are the key properties of 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde?

2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde has a molecular weight of 625.81 g/mol, XLogP of 3.75, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypiperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87685188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).