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

C24H28N4O3 — CID 145069621

IUPAC8-[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(CCc4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H28N4O3/c1-16-18(3-4-19-20(16)15-31-22(19)29)6-11-27-12-7-24(8-13-27)9-14-28(23(24)30)21-5-10-25-17(2)26-21/h3-5,10H,6-9,11-15H2,1-2H3
InChIKeyKSONAGKKYAXMBA-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.83
Rot. Bonds4

About 8-[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-[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 145069621) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 8-[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-[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 CID145069621
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name8-[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(CCc4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIInChI=1S/C24H28N4O3/c1-16-18(3-4-19-20(16)15-31-22(19)29)6-11-27-12-7-24(8-13-27)9-14-28(23(24)30)21-5-10-25-17(2)26-21/h3-5,10H,6-9,11-15H2,1-2H3
InChIKeyKSONAGKKYAXMBA-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methyl-6-oxopyridazin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145069684
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268
8-[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 130449713
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 144557630
8-[2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 123737658
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145064612
2-(2,1-benzothiazol-3-yl)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 145064614
2-(2-aminopyrimidin-4-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 121314018
9-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 145074163
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 145069650
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139303136

Frequently Asked Questions

What is the IUPAC name of 8-[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-[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 145069621) is 8-[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-[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-[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(CCc4ccc5c(c4C)COC5=O)CC3)C2=O)n1.
What is the InChIKey of 8-[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 KSONAGKKYAXMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-18(3-4-19-20(16)15-31-22(19)29)6-11-27-12-7-24(8-13-27)9-14-28(23(24)30)21-5-10-25-17(2)26-21/h3-5,10H,6-9,11-15H2,1-2H3.
What are the key properties of 8-[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-[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 420.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[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 145069621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).