[5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate

C35H49N3O11 — CID 145497135

About [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate

[5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate (PubChem CID 145497135) has the molecular formula C35H49N3O11 and a molecular weight of 687.79 g/mol. Its IUPAC name is [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate.

Molecular Properties

• Compound Name: [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate
• PubChem CID: 145497135
• Molecular Formula: C35H49N3O11
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.34
• IUPAC Name: [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCCCO[N+](=O)[O-])C3OC3CCC(Oc4ccccc4)CC3)cc21
• InChI: InChI=1S/C35H49N3O11/c1-42-18-7-16-37-17-21-43-31-15-10-26(22-30(31)37)25-45-32-23-36-24-33(49-35(39)44-19-5-6-20-46-38(40)41)34(32)48-29-13-11-28(12-14-29)47-27-8-3-2-4-9-27/h2-4,8-10,15,22,28-29,32-34,36H,5-7,11-14,16-21,23-25H2,1H3
• InChIKey: LBJQDLOEDZQRHE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 149.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate?

The IUPAC name of [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate (CID 145497135) is [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate.

What is the SMILES notation for [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate?

The canonical SMILES for [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate is COCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCCCO[N+](=O)[O-])C3OC3CCC(Oc4ccccc4)CC3)cc21.

What is the InChIKey of [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate?

The InChIKey is LBJQDLOEDZQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O11/c1-42-18-7-16-37-17-21-43-31-15-10-26(22-30(31)37)25-45-32-23-36-24-33(49-35(39)44-19-5-6-20-46-38(40)41)34(32)48-29-13-11-28(12-14-29)47-27-8-3-2-4-9-27/h2-4,8-10,15,22,28-29,32-34,36H,5-7,11-14,16-21,23-25H2,1H3.

What are the key properties of [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate?

[5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate has a molecular weight of 687.79 g/mol, XLogP of 4.70, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-nitrooxybutyl carbonate is sourced from PubChem (CID 145497135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).