[2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate

C33H45N7O9 — CID 145497117

About [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate

[2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate (PubChem CID 145497117) has the molecular formula C33H45N7O9 and a molecular weight of 683.76 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate.

Molecular Properties

• Compound Name: [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate
• PubChem CID: 145497117
• Molecular Formula: C33H45N7O9
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.33
• IUPAC Name: [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate
• SMILES: COCCCN1CCOc2ccc(COC3CNC(CC(OC(=O)CCCCO[N+](=O)[O-])c4nn[nH]n4)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H45N7O9/c1-44-15-5-13-39-14-17-46-29-12-7-23(18-28(29)39)22-47-31-21-34-25(19-27(31)24-8-10-26(45-2)11-9-24)20-30(33-35-37-38-36-33)49-32(41)6-3-4-16-48-40(42)43/h7-12,18,25,27,30-31,34H,3-6,13-17,19-22H2,1-2H3,(H,35,36,37,38)
• InChIKey: VEUIACARHIYLII-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 185.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate?

The IUPAC name of [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate (CID 145497117) is [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate.

What is the SMILES notation for [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate?

The canonical SMILES for [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate is COCCCN1CCOc2ccc(COC3CNC(CC(OC(=O)CCCCO[N+](=O)[O-])c4nn[nH]n4)CC3c3ccc(OC)cc3)cc21.

What is the InChIKey of [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate?

The InChIKey is VEUIACARHIYLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O9/c1-44-15-5-13-39-14-17-46-29-12-7-23(18-28(29)39)22-47-31-21-34-25(19-27(31)24-8-10-26(45-2)11-9-24)20-30(33-35-37-38-36-33)49-32(41)6-3-4-16-48-40(42)43/h7-12,18,25,27,30-31,34H,3-6,13-17,19-22H2,1-2H3,(H,35,36,37,38).

What are the key properties of [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate?

[2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate has a molecular weight of 683.76 g/mol, XLogP of 3.53, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 5-nitrooxypentanoate is sourced from PubChem (CID 145497117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).