6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate

C28H35N2O6P — CID 122548736

About 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate

6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate (PubChem CID 122548736) has the molecular formula C28H35N2O6P and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
• PubChem CID: 122548736
• Molecular Formula: C28H35N2O6P
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.22
• IUPAC Name: 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C28H35N2O6P/c1-35-37(33,34)36-21-11-3-2-10-20-29-27(31)16-8-9-17-28(32)30-22-25-14-5-4-12-23(25)18-19-24-13-6-7-15-26(24)30/h4-7,12-15H,2-3,8-11,16-17,20-22H2,1H3,(H,29,31)(H,33,34)
• InChIKey: ABTQGUKEEBBBRA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate?

The IUPAC name of 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate (CID 122548736) is 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate.

What is the SMILES notation for 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate?

The canonical SMILES for 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate is COP(=O)(O)OCCCCCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate?

The InChIKey is ABTQGUKEEBBBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O6P/c1-35-37(33,34)36-21-11-3-2-10-20-29-27(31)16-8-9-17-28(32)30-22-25-14-5-4-12-23(25)18-19-24-13-6-7-15-26(24)30/h4-7,12-15H,2-3,8-11,16-17,20-22H2,1H3,(H,29,31)(H,33,34).

What are the key properties of 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate?

6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate has a molecular weight of 526.57 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate is sourced from PubChem (CID 122548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).