4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C27H32N4O6 — CID 90978338

About 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 90978338) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 90978338
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(C(=O)C=[N+]=[N-])cc3)cc21
• InChI: InChI=1S/C27H32N4O6/c1-35-13-2-10-30-12-14-36-25-8-3-19(15-23(25)30)18-37-26-17-31(27(33)34)11-9-22(26)20-4-6-21(7-5-20)24(32)16-29-28/h3-8,15-16,22,26H,2,9-14,17-18H2,1H3,(H,33,34)
• InChIKey: APZYSHQTSAWVGM-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 124.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 90978338) is 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(C(=O)C=[N+]=[N-])cc3)cc21.

What is the InChIKey of 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is APZYSHQTSAWVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-35-13-2-10-30-12-14-36-25-8-3-19(15-23(25)30)18-37-26-17-31(27(33)34)11-9-22(26)20-4-6-21(7-5-20)24(32)16-29-28/h3-8,15-16,22,26H,2,9-14,17-18H2,1H3,(H,33,34).

What are the key properties of 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 90978338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).