[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone

C26H37N3O3 — CID 123975302

About [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone

[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 123975302) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
• PubChem CID: 123975302
• Molecular Formula: C26H37N3O3
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.28
• IUPAC Name: [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
• SMILES: COc1cc(OC)cc(C(=O)C2C(C)C(Cn3cncn3)CC3C(C)(C)CCCC23C)c1
• InChI: InChI=1S/C26H37N3O3/c1-17-19(14-29-16-27-15-28-29)12-22-25(2,3)8-7-9-26(22,4)23(17)24(30)18-10-20(31-5)13-21(11-18)32-6/h10-11,13,15-17,19,22-23H,7-9,12,14H2,1-6H3
• InChIKey: BFNAEXZMHCWYIE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?

The IUPAC name of [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 123975302) is [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone.

What is the SMILES notation for [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?

The canonical SMILES for [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)C2C(C)C(Cn3cncn3)CC3C(C)(C)CCCC23C)c1.

What is the InChIKey of [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?

The InChIKey is BFNAEXZMHCWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17-19(14-29-16-27-15-28-29)12-22-25(2,3)8-7-9-26(22,4)23(17)24(30)18-10-20(31-5)13-21(11-18)32-6/h10-11,13,15-17,19,22-23H,7-9,12,14H2,1-6H3.

What are the key properties of [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone?

[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 439.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 123975302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).