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

C25H29N3O5 — CID 121314009

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 121314009) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 121314009
• Molecular Formula: C25H29N3O5
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccn1
• InChI: InChI=1S/C25H29N3O5/c1-16-18(3-4-19-20(16)15-33-23(19)30)21(29)14-27-10-6-25(7-11-27)8-12-28(24(25)31)17-5-9-26-22(13-17)32-2/h3-5,9,13,21,29H,6-8,10-12,14-15H2,1-2H3/t21-/m0/s1
• InChIKey: NKEFKGGAZSWXRD-NRFANRHFSA-N
• XLogP: 2.62
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one (CID 121314009) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccn1.

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

The InChIKey is NKEFKGGAZSWXRD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16-18(3-4-19-20(16)15-33-23(19)30)21(29)14-27-10-6-25(7-11-27)8-12-28(24(25)31)17-5-9-26-22(13-17)32-2/h3-5,9,13,21,29H,6-8,10-12,14-15H2,1-2H3/t21-/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-methoxy-4-pyridinyl)-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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 451.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 121314009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).