4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile

C25H28N4O3 — CID 130388380

About 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile

4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile (PubChem CID 130388380) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
• PubChem CID: 130388380
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
• SMILES: COc1cc(N2CC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2)ncc1C#N
• InChI: InChI=1S/C25H28N4O3/c1-17-18(3-4-20-21(17)14-32-24(20)30)5-8-28-9-6-25(7-10-28)15-29(16-25)23-11-22(31-2)19(12-26)13-27-23/h3-4,11,13H,5-10,14-16H2,1-2H3
• InChIKey: IASKVOHLXDUJTH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 78.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile (CID 130388380) is 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile is COc1cc(N2CC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2)ncc1C#N.

What is the InChIKey of 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile?

The InChIKey is IASKVOHLXDUJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-18(3-4-20-21(17)14-32-24(20)30)5-8-28-9-6-25(7-10-28)15-29(16-25)23-11-22(31-2)19(12-26)13-27-23/h3-4,11,13H,5-10,14-16H2,1-2H3.

What are the key properties of 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile?

4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile has a molecular weight of 432.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 130388380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).