[6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate

C34H51N7O9 — CID 145497101

About [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate

[6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate (PubChem CID 145497101) has the molecular formula C34H51N7O9 and a molecular weight of 701.82 g/mol. Its IUPAC name is [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate.

Molecular Properties

• Compound Name: [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate
• PubChem CID: 145497101
• Molecular Formula: C34H51N7O9
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.37
• IUPAC Name: [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)CCCCCO[N+](=O)[O-])C(CC(O)/C(=N/N)NN)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C34H51N7O9/c1-46-16-6-14-39-15-18-48-31-13-8-24(19-29(31)39)23-49-32-22-40(33(43)7-4-3-5-17-50-41(44)45)26(21-30(42)34(37-35)38-36)20-28(32)25-9-11-27(47-2)12-10-25/h8-13,19,26,28,30,32,42H,3-7,14-18,20-23,35-36H2,1-2H3,(H,37,38)
• InChIKey: HXDWVSPHDUXTNJ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 209.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate?

The IUPAC name of [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate (CID 145497101) is [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate.

What is the SMILES notation for [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate?

The canonical SMILES for [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate is COCCCN1CCOc2ccc(COC3CN(C(=O)CCCCCO[N+](=O)[O-])C(CC(O)/C(=N/N)NN)CC3c3ccc(OC)cc3)cc21.

What is the InChIKey of [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate?

The InChIKey is HXDWVSPHDUXTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O9/c1-46-16-6-14-39-15-18-48-31-13-8-24(19-29(31)39)23-49-32-22-40(33(43)7-4-3-5-17-50-41(44)45)26(21-30(42)34(37-35)38-36)20-28(32)25-9-11-27(47-2)12-10-25/h8-13,19,26,28,30,32,42H,3-7,14-18,20-23,35-36H2,1-2H3,(H,37,38).

What are the key properties of [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate?

[6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate has a molecular weight of 701.82 g/mol, XLogP of 2.46, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(3Z)-3-hydrazinyl-3-hydrazinylidene-2-hydroxypropyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]-6-oxohexyl] nitrate is sourced from PubChem (CID 145497101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).