2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H39N3O5 — CID 155995217

About 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995217) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995217
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COCCOc1cccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COC)c1
• InChI: InChI=1S/C28H39N3O5/c1-34-15-16-36-25-10-8-9-22(17-25)19-30-28(33)23-11-12-26-24(18-23)20-29-13-6-4-3-5-7-14-31(26)27(32)21-35-2/h8-12,17-18,29H,3-7,13-16,19-21H2,1-2H3,(H,30,33)
• InChIKey: QRJNXKDJOPLTIM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995217) is 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COCCOc1cccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COC)c1.

What is the InChIKey of 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is QRJNXKDJOPLTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-34-15-16-36-25-10-8-9-22(17-25)19-30-28(33)23-11-12-26-24(18-23)20-29-13-6-4-3-5-7-14-31(26)27(32)21-35-2/h8-12,17-18,29H,3-7,13-16,19-21H2,1-2H3,(H,30,33).

What are the key properties of 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).