3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide

C27H28N6O2 — CID 56685164

About 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide

3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide (PubChem CID 56685164) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide
• PubChem CID: 56685164
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide
• SMILES: CCOc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)ccc5C)nn4ccn23)cc1
• InChI: InChI=1S/C27H28N6O2/c1-4-35-21-9-7-20(8-10-21)17-28-26(34)12-11-25-29-30-27-24-16-23(31-33(24)14-13-32(25)27)22-15-18(2)5-6-19(22)3/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,28,34)
• InChIKey: DOTOEADNOGMGPI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 85.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide (CID 56685164) is 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide is CCOc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)ccc5C)nn4ccn23)cc1.

What is the InChIKey of 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide?

The InChIKey is DOTOEADNOGMGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-35-21-9-7-20(8-10-21)17-28-26(34)12-11-25-29-30-27-24-16-23(31-33(24)14-13-32(25)27)22-15-18(2)5-6-19(22)3/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,28,34).

What are the key properties of 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide?

3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide has a molecular weight of 468.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-N-[(4-ethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 56685164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).