6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide

C28H29N7O5 — CID 146622266

About 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide

6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 146622266) has the molecular formula C28H29N7O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 146622266
• Molecular Formula: C28H29N7O5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(C)NC(=O)c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1
• InChI: InChI=1S/C28H29N7O5/c1-17(2)30-27(36)18-10-11-19(29-14-18)15-39-28-22-8-4-3-7-21(22)25-31-32-26(35(25)33-28)23-13-20(40-34-23)16-38-24-9-5-6-12-37-24/h3-4,7-8,10-11,13-14,17,24H,5-6,9,12,15-16H2,1-2H3,(H,30,36)
• InChIKey: IEGZMYQQWILTNA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 138.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide (CID 146622266) is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)NC(=O)c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1.

What is the InChIKey of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is IEGZMYQQWILTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O5/c1-17(2)30-27(36)18-10-11-19(29-14-18)15-39-28-22-8-4-3-7-21(22)25-31-32-26(35(25)33-28)23-13-20(40-34-23)16-38-24-9-5-6-12-37-24/h3-4,7-8,10-11,13-14,17,24H,5-6,9,12,15-16H2,1-2H3,(H,30,36).

What are the key properties of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide?

6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 146622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).