1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C21H31N5O4 — CID 53170415

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H31N5O4/c27-20(26-7-3-21(4-8-26)29-13-14-30-21)17-1-5-24(6-2-17)18-15-19(23-16-22-18)25-9-11-28-12-10-25/h15-17H,1-14H2
InChIKeyFXRNZPRHNAKSNQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.90
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 53170415) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID53170415
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H31N5O4/c27-20(26-7-3-21(4-8-26)29-13-14-30-21)17-1-5-24(6-2-17)18-15-19(23-16-22-18)25-9-11-28-12-10-25/h15-17H,1-14H2
InChIKeyFXRNZPRHNAKSNQ-UHFFFAOYSA-N
XLogP0.90
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 53170415) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is FXRNZPRHNAKSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-20(26-7-3-21(4-8-26)29-13-14-30-21)17-1-5-24(6-2-17)18-15-19(23-16-22-18)25-9-11-28-12-10-25/h15-17H,1-14H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 53170415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).