8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one

C25H30N2O5 — CID 122452761

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one

8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 122452761) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 122452761
• Molecular Formula: C25H30N2O5
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.22
• IUPAC Name: 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CCC1=O
• InChI: InChI=1S/C25H30N2O5/c1-15-17(3-4-18-19(15)14-32-23(18)30)22(29)13-26-10-7-25(8-11-26)9-12-27(24(25)31)20-5-6-21(28)16(20)2/h3-4,22,29H,5-14H2,1-2H3/t22-/m0/s1
• InChIKey: PGWBLSDFIPRYII-QFIPXVFZSA-N
• XLogP: 2.65
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 122452761) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one.

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

The canonical SMILES for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one is CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CCC1=O.

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

The InChIKey is PGWBLSDFIPRYII-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15-17(3-4-18-19(15)14-32-23(18)30)22(29)13-26-10-7-25(8-11-26)9-12-27(24(25)31)20-5-6-21(28)16(20)2/h3-4,22,29H,5-14H2,1-2H3/t22-/m0/s1.

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

8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 438.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 122452761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).