1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol

C33H50N2O7 — CID 70314384

About 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol

1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol (PubChem CID 70314384) has the molecular formula C33H50N2O7 and a molecular weight of 586.77 g/mol. Its IUPAC name is 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol
• PubChem CID: 70314384
• Molecular Formula: C33H50N2O7
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.36
• IUPAC Name: 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol
• SMILES: CCCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OCCCOC)cc1
• InChI: InChI=1S/C33H50N2O7/c1-4-7-27(36)24-42-32-22-34-21-31(33(32)26-9-11-28(12-10-26)39-18-6-17-38-3)41-23-25-8-13-30-29(20-25)35(15-19-40-30)14-5-16-37-2/h8-13,20,27,31-34,36H,4-7,14-19,21-24H2,1-3H3/t27?,31-,32+,33?/m0/s1
• InChIKey: FKLOBDPOXAGIFD-DNQZFVAESA-N
• XLogP: 4.16
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol?

The IUPAC name of 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol (CID 70314384) is 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol.

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

The canonical SMILES for 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol is CCCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OCCCOC)cc1.

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

The InChIKey is FKLOBDPOXAGIFD-DNQZFVAESA-N. The full InChI is InChI=1S/C33H50N2O7/c1-4-7-27(36)24-42-32-22-34-21-31(33(32)26-9-11-28(12-10-26)39-18-6-17-38-3)41-23-25-8-13-30-29(20-25)35(15-19-40-30)14-5-16-37-2/h8-13,20,27,31-34,36H,4-7,14-19,21-24H2,1-3H3/t27?,31-,32+,33?/m0/s1.

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

1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol has a molecular weight of 586.77 g/mol, XLogP of 4.16, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypentan-2-ol is sourced from PubChem (CID 70314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).