4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile

C25H28N4O2 — CID 134549266

About 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile

4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile (PubChem CID 134549266) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
• PubChem CID: 134549266
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
• SMILES: Cc1c(CCN2CCC3(CC2)CCN(c2ccnc(C#N)c2)C3)ccc2c1COC2=O
• InChI: InChI=1S/C25H28N4O2/c1-18-19(2-3-22-23(18)16-31-24(22)30)5-10-28-11-6-25(7-12-28)8-13-29(17-25)21-4-9-27-20(14-21)15-26/h2-4,9,14H,5-8,10-13,16-17H2,1H3
• InChIKey: VSJMKMSGFLDMFA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile (CID 134549266) is 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile is Cc1c(CCN2CCC3(CC2)CCN(c2ccnc(C#N)c2)C3)ccc2c1COC2=O.

What is the InChIKey of 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile?

The InChIKey is VSJMKMSGFLDMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-19(2-3-22-23(18)16-31-24(22)30)5-10-28-11-6-25(7-12-28)8-13-29(17-25)21-4-9-27-20(14-21)15-26/h2-4,9,14H,5-8,10-13,16-17H2,1H3.

What are the key properties of 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile?

4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134549266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).