3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

C26H30N4O6 — CID 135859372

About 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 135859372) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 135859372
• Molecular Formula: C26H30N4O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCC4CCCO4)c(=O)[nH]3)cc2OC)c1
• InChI: InChI=1S/C26H30N4O6/c1-33-19-6-3-5-17(13-19)16-36-22-10-8-18(14-23(22)34-2)25-28-26(32)21(29-30-25)9-11-24(31)27-15-20-7-4-12-35-20/h3,5-6,8,10,13-14,20H,4,7,9,11-12,15-16H2,1-2H3,(H,27,31)(H,28,30,32)
• InChIKey: WCUBBIFZDDDKID-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 135859372) is 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCC4CCCO4)c(=O)[nH]3)cc2OC)c1.

What is the InChIKey of 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is WCUBBIFZDDDKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-33-19-6-3-5-17(13-19)16-36-22-10-8-18(14-23(22)34-2)25-28-26(32)21(29-30-25)9-11-24(31)27-15-20-7-4-12-35-20/h3,5-6,8,10,13-14,20H,4,7,9,11-12,15-16H2,1-2H3,(H,27,31)(H,28,30,32).

What are the key properties of 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide?

3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 494.55 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 135859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).