2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

C20H18BrN5O3 — CID 163371086

About 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (PubChem CID 163371086) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
• PubChem CID: 163371086
• Molecular Formula: C20H18BrN5O3
• Molecular Weight: 456.30 g/mol
• Exact Mass: 455.06
• IUPAC Name: 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
• SMILES: COc1ccc2nc(NC(=O)CN3CC4(CC4)c4cc(Br)ccc4C3=O)nn2c1
• InChI: InChI=1S/C20H18BrN5O3/c1-29-13-3-5-16-22-19(24-26(16)9-13)23-17(27)10-25-11-20(6-7-20)15-8-12(21)2-4-14(15)18(25)28/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,24,27)
• InChIKey: DZUAWWZJEPGFLL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.30
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?

The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (CID 163371086) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.

What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?

The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is COc1ccc2nc(NC(=O)CN3CC4(CC4)c4cc(Br)ccc4C3=O)nn2c1.

What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?

The InChIKey is DZUAWWZJEPGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-29-13-3-5-16-22-19(24-26(16)9-13)23-17(27)10-25-11-20(6-7-20)15-8-12(21)2-4-14(15)18(25)28/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,24,27).

What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide has a molecular weight of 456.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 163371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).