3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one

C22H32N4O4 — CID 110099191

IUPAC3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one
SMILESCc1nc(C2CCN(C(=O)C(C)(C)C)CC2)cc(N2CC3(CCOCC3)OC2=O)n1
InChIInChI=1S/C22H32N4O4/c1-15-23-17(16-5-9-25(10-6-16)19(27)21(2,3)4)13-18(24-15)26-14-22(30-20(26)28)7-11-29-12-8-22/h13,16H,5-12,14H2,1-4H3
InChIKeyXXBTVRFCKFYLPB-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.04
Rot. Bonds2

About 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one

3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one (PubChem CID 110099191) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one
PubChem CID110099191
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one
SMILESCc1nc(C2CCN(C(=O)C(C)(C)C)CC2)cc(N2CC3(CCOCC3)OC2=O)n1
InChIInChI=1S/C22H32N4O4/c1-15-23-17(16-5-9-25(10-6-16)19(27)21(2,3)4)13-18(24-15)26-14-22(30-20(26)28)7-11-29-12-8-22/h13,16H,5-12,14H2,1-4H3
InChIKeyXXBTVRFCKFYLPB-UHFFFAOYSA-N
XLogP3.04
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one (CID 110099191) is 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one is Cc1nc(C2CCN(C(=O)C(C)(C)C)CC2)cc(N2CC3(CCOCC3)OC2=O)n1.
What is the InChIKey of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is XXBTVRFCKFYLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-15-23-17(16-5-9-25(10-6-16)19(27)21(2,3)4)13-18(24-15)26-14-22(30-20(26)28)7-11-29-12-8-22/h13,16H,5-12,14H2,1-4H3.
What are the key properties of 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one?
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methylpyrimidin-4-yl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 110099191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).