3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C20H28N4O3 — CID 110099186

IUPAC3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC(=O)N1CCC(c2cc(N3CC4(CCCCC4)OC3=O)nc(C)n2)CC1
InChIInChI=1S/C20H28N4O3/c1-14-21-17(16-6-10-23(11-7-16)15(2)25)12-18(22-14)24-13-20(27-19(24)26)8-4-3-5-9-20/h12,16H,3-11,13H2,1-2H3
InChIKeyRVIIZUGBNITTTC-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.17
Rot. Bonds2

About 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 110099186) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID110099186
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC(=O)N1CCC(c2cc(N3CC4(CCCCC4)OC3=O)nc(C)n2)CC1
InChIInChI=1S/C20H28N4O3/c1-14-21-17(16-6-10-23(11-7-16)15(2)25)12-18(22-14)24-13-20(27-19(24)26)8-4-3-5-9-20/h12,16H,3-11,13H2,1-2H3
InChIKeyRVIIZUGBNITTTC-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 110099186) is 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is CC(=O)N1CCC(c2cc(N3CC4(CCCCC4)OC3=O)nc(C)n2)CC1.
What is the InChIKey of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is RVIIZUGBNITTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14-21-17(16-6-10-23(11-7-16)15(2)25)12-18(22-14)24-13-20(27-19(24)26)8-4-3-5-9-20/h12,16H,3-11,13H2,1-2H3.
What are the key properties of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 372.47 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 110099186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).