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

C33H37N5O5 — CID 133071980

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

1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone (PubChem CID 133071980) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
• PubChem CID: 133071980
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
• SMILES: COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)COc3ccccc3-c3nc(C)no3)CC2)c1
• InChI: InChI=1S/C33H37N5O5/c1-24-34-33(43-35-24)29-13-5-7-15-31(29)42-23-32(40)37-19-18-36(21-26-10-8-12-28(20-26)41-3)16-9-17-38(25(2)39)30-14-6-4-11-27(30)22-37/h4-8,10-15,20H,9,16-19,21-23H2,1-3H3
• InChIKey: MLAGCVHCLZMZDE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone (CID 133071980) is 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone.

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

The canonical SMILES for 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone is COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)COc3ccccc3-c3nc(C)no3)CC2)c1.

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

The InChIKey is MLAGCVHCLZMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-24-34-33(43-35-24)29-13-5-7-15-31(29)42-23-32(40)37-19-18-36(21-26-10-8-12-28(20-26)41-3)16-9-17-38(25(2)39)30-14-6-4-11-27(30)22-37/h4-8,10-15,20H,9,16-19,21-23H2,1-3H3.

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

1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone has a molecular weight of 583.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone is sourced from PubChem (CID 133071980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).