2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide

C28H36N6O3 — CID 133065966

About 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 133065966) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide
• PubChem CID: 133065966
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide
• SMILES: COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3cnn(C)c3)CC2)c1
• InChI: InChI=1S/C28H36N6O3/c1-22(35)34-13-7-12-32(18-23-8-6-10-26(16-23)37-3)14-15-33(19-24-9-4-5-11-27(24)34)21-28(36)30-25-17-29-31(2)20-25/h4-6,8-11,16-17,20H,7,12-15,18-19,21H2,1-3H3,(H,30,36)
• InChIKey: VJTCAIOBIOFHSH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 133065966) is 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide is COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(CC(=O)Nc3cnn(C)c3)CC2)c1.

What is the InChIKey of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide?

The InChIKey is VJTCAIOBIOFHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-22(35)34-13-7-12-32(18-23-8-6-10-26(16-23)37-3)14-15-33(19-24-9-4-5-11-27(24)34)21-28(36)30-25-17-29-31(2)20-25/h4-6,8-11,16-17,20H,7,12-15,18-19,21H2,1-3H3,(H,30,36).

What are the key properties of 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide?

2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 504.64 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 133065966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).