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

C34H49N3O11 — CID 70289614

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

3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate (PubChem CID 70289614) has the molecular formula C34H49N3O11 and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate.

Molecular Properties

• Compound Name: 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate
• PubChem CID: 70289614
• Molecular Formula: C34H49N3O11
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.34
• IUPAC Name: 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate
• SMILES: COCCCN1CCOc2ccc(COC3CNCC(OC(=O)OCCCON(O)O)C3OC3CCC(Oc4ccccc4)CC3)cc21
• InChI: InChI=1S/C34H49N3O11/c1-41-17-5-15-36-16-20-42-30-14-9-25(21-29(30)36)24-44-31-22-35-23-32(48-34(38)43-18-6-19-45-37(39)40)33(31)47-28-12-10-27(11-13-28)46-26-7-3-2-4-8-26/h2-4,7-9,14,21,27-28,31-33,35,39-40H,5-6,10-13,15-20,22-24H2,1H3
• InChIKey: UVZYEBJIKSMUCO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate (CID 70289614) is 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate.

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

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

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

The InChIKey is UVZYEBJIKSMUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O11/c1-41-17-5-15-36-16-20-42-30-14-9-25(21-29(30)36)24-44-31-22-35-23-32(48-34(38)43-18-6-19-45-37(39)40)33(31)47-28-12-10-27(11-13-28)46-26-7-3-2-4-8-26/h2-4,7-9,14,21,27-28,31-33,35,39-40H,5-6,10-13,15-20,22-24H2,1H3.

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

3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate has a molecular weight of 675.78 g/mol, XLogP of 4.11, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dihydroxyamino)oxypropyl [5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-phenoxycyclohexyl)oxypiperidin-3-yl] carbonate is sourced from PubChem (CID 70289614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).