N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

C26H26N6O3S — CID 50786449

About N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 50786449) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• PubChem CID: 50786449
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• SMILES: COc1cccc(CNC(=O)CSc2nnc3c4cc(-c5cc(C)ccc5C)nn4ccn23)c1OC
• InChI: InChI=1S/C26H26N6O3S/c1-16-8-9-17(2)19(12-16)20-13-21-25-28-29-26(31(25)10-11-32(21)30-20)36-15-23(33)27-14-18-6-5-7-22(34-3)24(18)35-4/h5-13H,14-15H2,1-4H3,(H,27,33)
• InChIKey: FZYLMMZZWFESBR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (CID 50786449) is N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is COc1cccc(CNC(=O)CSc2nnc3c4cc(-c5cc(C)ccc5C)nn4ccn23)c1OC.

What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The InChIKey is FZYLMMZZWFESBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-16-8-9-17(2)19(12-16)20-13-21-25-28-29-26(31(25)10-11-32(21)30-20)36-15-23(33)27-14-18-6-5-7-22(34-3)24(18)35-4/h5-13H,14-15H2,1-4H3,(H,27,33).

What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide has a molecular weight of 502.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 50786449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).