[(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]methyl nitrate

C31H45N3O8 — CID 66898354

About [(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]methyl nitrate

[(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]methyl nitrate (PubChem CID 66898354) has the molecular formula C31H45N3O8 and a molecular weight of 587.71 g/mol. Its IUPAC name is [(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]methyl nitrate.

Molecular Properties

• Compound Name: [(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]methyl nitrate
• PubChem CID: 66898354
• Molecular Formula: C31H45N3O8
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.32
• IUPAC Name: [(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]methyl nitrate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](CO[N+](=O)[O-])[C@@H]3c3ccc(COCC(C)COC)cc3)cc21
• InChI: InChI=1S/C31H45N3O8/c1-23(18-38-3)19-39-20-24-5-8-26(9-6-24)31-27(22-42-34(35)36)16-32-17-30(31)41-21-25-7-10-29-28(15-25)33(12-14-40-29)11-4-13-37-2/h5-10,15,23,27,30-32H,4,11-14,16-22H2,1-3H3/t23?,27-,30-,31-/m0/s1
• InChIKey: BSZUHYFAEXICAG-WRHXSACWSA-N
• XLogP: 3.82
• TPSA: 113.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(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]methyl nitrate?

The IUPAC name of [(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]methyl nitrate (CID 66898354) is [(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]methyl nitrate.

What is the SMILES notation for [(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]methyl nitrate?

The canonical SMILES for [(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]methyl nitrate is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](CO[N+](=O)[O-])[C@@H]3c3ccc(COCC(C)COC)cc3)cc21.

What is the InChIKey of [(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]methyl nitrate?

The InChIKey is BSZUHYFAEXICAG-WRHXSACWSA-N. The full InChI is InChI=1S/C31H45N3O8/c1-23(18-38-3)19-39-20-24-5-8-26(9-6-24)31-27(22-42-34(35)36)16-32-17-30(31)41-21-25-7-10-29-28(15-25)33(12-14-40-29)11-4-13-37-2/h5-10,15,23,27,30-32H,4,11-14,16-22H2,1-3H3/t23?,27-,30-,31-/m0/s1.

What are the key properties of [(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]methyl nitrate?

[(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]methyl nitrate has a molecular weight of 587.71 g/mol, XLogP of 3.82, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]methyl nitrate is sourced from PubChem (CID 66898354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).