[(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate

C32H47N3O9 — CID 66885581

About [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate

[(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate (PubChem CID 66885581) has the molecular formula C32H47N3O9 and a molecular weight of 617.74 g/mol. Its IUPAC name is [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate.

Molecular Properties

• Compound Name: [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate
• PubChem CID: 66885581
• Molecular Formula: C32H47N3O9
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.33
• IUPAC Name: [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate
• SMILES: COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CNC[C@H]2OC[C@H](C)O[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H47N3O9/c1-24(44-35(36)37)22-42-30-20-33-21-31(32(30)26-8-10-27(11-9-26)40-17-5-4-15-38-2)43-23-25-7-12-29-28(19-25)34(14-18-41-29)13-6-16-39-3/h7-12,19,24,30-33H,4-6,13-18,20-23H2,1-3H3/t24-,30+,31-,32-/m0/s1
• InChIKey: NQAWITKUIOBIEA-BSCAUQEJSA-N
• XLogP: 3.98
• TPSA: 123.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate?

The IUPAC name of [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate (CID 66885581) is [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate.

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

The canonical SMILES for [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate is COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CNC[C@H]2OC[C@H](C)O[N+](=O)[O-])cc1.

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

The InChIKey is NQAWITKUIOBIEA-BSCAUQEJSA-N. The full InChI is InChI=1S/C32H47N3O9/c1-24(44-35(36)37)22-42-30-20-33-21-31(32(30)26-8-10-27(11-9-26)40-17-5-4-15-38-2)43-23-25-7-12-29-28(19-25)34(14-18-41-29)13-6-16-39-3/h7-12,19,24,30-33H,4-6,13-18,20-23H2,1-3H3/t24-,30+,31-,32-/m0/s1.

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

[(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate has a molecular weight of 617.74 g/mol, XLogP of 3.98, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3S,4R,5R)-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl] nitrate is sourced from PubChem (CID 66885581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).