1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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

C34H45N5O4 — CID 110064939

About 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 110064939) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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: 110064939
• Molecular Formula: C34H45N5O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.35
• IUPAC Name: 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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: Cc1noc(-c2ccccc2OCC(=O)N2CCN(C(C)C)CCCN(C(=O)C3CCCCC3)c3c(C)cccc3C2)n1
• InChI: InChI=1S/C34H45N5O4/c1-24(2)37-18-11-19-39(34(41)27-13-6-5-7-14-27)32-25(3)12-10-15-28(32)22-38(21-20-37)31(40)23-42-30-17-9-8-16-29(30)33-35-26(4)36-43-33/h8-10,12,15-17,24,27H,5-7,11,13-14,18-23H2,1-4H3
• InChIKey: HUCWZBQGWMSMGV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 110064939) is 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 Cc1noc(-c2ccccc2OCC(=O)N2CCN(C(C)C)CCCN(C(=O)C3CCCCC3)c3c(C)cccc3C2)n1.

What is the InChIKey of 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 HUCWZBQGWMSMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-24(2)37-18-11-19-39(34(41)27-13-6-5-7-14-27)32-25(3)12-10-15-28(32)22-38(21-20-37)31(40)23-42-30-17-9-8-16-29(30)33-35-26(4)36-43-33/h8-10,12,15-17,24,27H,5-7,11,13-14,18-23H2,1-4H3.

What are the key properties of 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 587.77 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexanecarbonyl)-15-methyl-6-propan-2-yl-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 110064939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).