[2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate

C33H49N3O10 — CID 66885990

About [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate

[2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate (PubChem CID 66885990) has the molecular formula C33H49N3O10 and a molecular weight of 647.77 g/mol. Its IUPAC name is [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate
• PubChem CID: 66885990
• Molecular Formula: C33H49N3O10
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.34
• IUPAC Name: [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(O)CO[N+](=O)[O-])[C@@H]3c3ccc(COCC(C)COC)cc3)cc21
• InChI: InChI=1S/C33H49N3O10/c1-24(18-41-3)19-42-20-25-5-8-27(9-6-25)33-31(16-34-17-32(33)45-22-28(37)23-46-36(38)39)44-21-26-7-10-30-29(15-26)35(12-14-43-30)11-4-13-40-2/h5-10,15,24,28,31-34,37H,4,11-14,16-23H2,1-3H3/t24?,28?,31-,32+,33+/m0/s1
• InChIKey: DJHUTYQHKWMFQG-AICQFQGPSA-N
• XLogP: 2.95
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate?

The IUPAC name of [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate (CID 66885990) is [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate.

What is the SMILES notation for [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate?

The canonical SMILES for [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(O)CO[N+](=O)[O-])[C@@H]3c3ccc(COCC(C)COC)cc3)cc21.

What is the InChIKey of [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate?

The InChIKey is DJHUTYQHKWMFQG-AICQFQGPSA-N. The full InChI is InChI=1S/C33H49N3O10/c1-24(18-41-3)19-42-20-25-5-8-27(9-6-25)33-31(16-34-17-32(33)45-22-28(37)23-46-36(38)39)44-21-26-7-10-30-29(15-26)35(12-14-43-30)11-4-13-40-2/h5-10,15,24,28,31-34,37H,4,11-14,16-23H2,1-3H3/t24?,28?,31-,32+,33+/m0/s1.

What are the key properties of [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate?

[2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate has a molecular weight of 647.77 g/mol, XLogP of 2.95, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(3S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropyl] nitrate is sourced from PubChem (CID 66885990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).