1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

C30H31N5O5 — CID 73164032

About 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 73164032) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• PubChem CID: 73164032
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• SMILES: COc1ccc(C(OCC2OC(N3CC(C)C(=O)NC3=O)CC2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H31N5O5/c1-20-18-35(29(37)32-28(20)36)27-17-25(33-34-31)26(40-27)19-39-30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-16,20,25-27H,17-19H2,1-2H3,(H,32,36,37)
• InChIKey: DGKAQXVQSFSWOT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 125.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.99
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (CID 73164032) is 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is COc1ccc(C(OCC2OC(N3CC(C)C(=O)NC3=O)CC2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

The InChIKey is DGKAQXVQSFSWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-20-18-35(29(37)32-28(20)36)27-17-25(33-34-31)26(40-27)19-39-30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(38-2)16-14-23/h3-16,20,25-27H,17-19H2,1-2H3,(H,32,36,37).

What are the key properties of 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?

1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 541.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 73164032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).