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

C31H45N3O8 — CID 66885155

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

[(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate (PubChem CID 66885155) has the molecular formula C31H45N3O8 and a molecular weight of 587.71 g/mol. Its IUPAC name is [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate.

Molecular Properties

• Compound Name: [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate
• PubChem CID: 66885155
• Molecular Formula: C31H45N3O8
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.32
• IUPAC Name: [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](C[C@H](C)O[N+](=O)[O-])C[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C31H45N3O8/c1-23(42-34(35)36)17-27-19-28(26-8-5-24(6-9-26)21-39-16-15-38-3)31(20-32-27)41-22-25-7-10-30-29(18-25)33(12-14-40-30)11-4-13-37-2/h5-10,18,23,27-28,31-32H,4,11-17,19-22H2,1-3H3/t23-,27-,28+,31-/m0/s1
• InChIKey: DTCGBFPBIWEROE-AFCUHFLGSA-N
• XLogP: 4.10
• 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	4.10
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 [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate?

The IUPAC name of [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate (CID 66885155) is [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate.

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

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

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

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

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

[(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate has a molecular weight of 587.71 g/mol, XLogP of 4.10, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2R,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]propan-2-yl] nitrate is sourced from PubChem (CID 66885155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).