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

C34H49N3O10 — CID 70288586

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

[5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 70288586) has the molecular formula C34H49N3O10 and a molecular weight of 659.78 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-(dihydroxyamino)oxybutanoate.

Molecular Properties

• Compound Name: [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate
• PubChem CID: 70288586
• Molecular Formula: C34H49N3O10
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.34
• IUPAC Name: [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(OC(=O)CCCON(O)O)C3OC3CCC(Oc4ccccc4)CC3)cc21
• InChI: InChI=1S/C34H49N3O10/c1-41-18-6-16-36-17-20-42-30-15-10-25(21-29(30)36)24-43-31-22-35-23-32(47-33(38)9-5-19-44-37(39)40)34(31)46-28-13-11-27(12-14-28)45-26-7-3-2-4-8-26/h2-4,7-8,10,15,21,27-28,31-32,34-35,39-40H,5-6,9,11-14,16-20,22-24H2,1H3
• InChIKey: ZEBUTGCJINSBIF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(dihydroxyamino)oxybutanoate?

The IUPAC name of [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate (CID 70288586) is [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate.

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-(dihydroxyamino)oxybutanoate?

The canonical SMILES for [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate is COCCCN1CCOc2ccc(COC3CNCC(OC(=O)CCCON(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-(dihydroxyamino)oxybutanoate?

The InChIKey is ZEBUTGCJINSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O10/c1-41-18-6-16-36-17-20-42-30-15-10-25(21-29(30)36)24-43-31-22-35-23-32(47-33(38)9-5-19-44-37(39)40)34(31)46-28-13-11-27(12-14-28)45-26-7-3-2-4-8-26/h2-4,7-8,10,15,21,27-28,31-32,34-35,39-40H,5-6,9,11-14,16-20,22-24H2,1H3.

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-(dihydroxyamino)oxybutanoate?

[5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 659.78 g/mol, XLogP of 3.89, 17 rotatable bonds, 3 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-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 70288586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).