2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C29H38N6O3 — CID 155991473

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

2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 155991473) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 155991473
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3cncn3)Cc3cccc(C)c32)cc1
• InChI: InChI=1S/C29H38N6O3/c1-22(2)32-13-6-14-35(27(36)17-24-9-11-26(38-4)12-10-24)29-23(3)7-5-8-25(29)18-33(16-15-32)28(37)19-34-21-30-20-31-34/h5,7-12,20-22H,6,13-19H2,1-4H3
• InChIKey: OKSISMNTIYHUEA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 155991473) is 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

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

The canonical SMILES for 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)Cn3cncn3)Cc3cccc(C)c32)cc1.

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

The InChIKey is OKSISMNTIYHUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-22(2)32-13-6-14-35(27(36)17-24-9-11-26(38-4)12-10-24)29-23(3)7-5-8-25(29)18-33(16-15-32)28(37)19-34-21-30-20-31-34/h5,7-12,20-22H,6,13-19H2,1-4H3.

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

2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 518.66 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-1-[15-methyl-6-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 155991473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).