1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C31H34N6O3 — CID 133080378

About 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133080378) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133080378
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)c3cccc(-c4ncn[nH]4)c3)CC2)c1
• InChI: InChI=1S/C31H34N6O3/c1-23(38)37-15-7-14-35(20-24-8-5-12-28(18-24)40-2)16-17-36(21-27-9-3-4-13-29(27)37)31(39)26-11-6-10-25(19-26)30-32-22-33-34-30/h3-6,8-13,18-19,22H,7,14-17,20-21H2,1-2H3,(H,32,33,34)
• InChIKey: GEOCOCNVALTIRA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133080378) is 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)c3cccc(-c4ncn[nH]4)c3)CC2)c1.

What is the InChIKey of 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is GEOCOCNVALTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-23(38)37-15-7-14-35(20-24-8-5-12-28(18-24)40-2)16-17-36(21-27-9-3-4-13-29(27)37)31(39)26-11-6-10-25(19-26)30-32-22-33-34-30/h3-6,8-13,18-19,22H,7,14-17,20-21H2,1-2H3,(H,32,33,34).

What are the key properties of 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 538.65 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133080378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).