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

C24H28N4O4 — CID 121313995

IUPAC8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H28N4O4/c1-15-17(3-4-18-19(15)14-32-22(18)30)20(29)13-27-10-6-24(7-11-27)8-12-28(23(24)31)21-5-9-25-16(2)26-21/h3-5,9,20,29H,6-8,10-14H2,1-2H3/t20-/m0/s1
InChIKeyDWZDSHYPWAHXQG-FQEVSTJZSA-N
MW436.51 g/mol
LogP2.32
Rot. Bonds4

About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-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-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 121313995) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID121313995
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H28N4O4/c1-15-17(3-4-18-19(15)14-32-22(18)30)20(29)13-27-10-6-24(7-11-27)8-12-28(23(24)31)21-5-9-25-16(2)26-21/h3-5,9,20,29H,6-8,10-14H2,1-2H3/t20-/m0/s1
InChIKeyDWZDSHYPWAHXQG-FQEVSTJZSA-N
XLogP2.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylpyrimidin-4-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-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 121313995) is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-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-methylpyrimidin-4-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-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one is Cc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1.
What is the InChIKey of 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DWZDSHYPWAHXQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15-17(3-4-18-19(15)14-32-22(18)30)20(29)13-27-10-6-24(7-11-27)8-12-28(23(24)31)21-5-9-25-16(2)26-21/h3-5,9,20,29H,6-8,10-14H2,1-2H3/t20-/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-methylpyrimidin-4-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-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 436.51 g/mol, XLogP of 2.32, 4 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-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 121313995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).