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

C22H33N5O3 — CID 53170410

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H33N5O3/c28-21(27-12-6-22(7-13-27)29-14-15-30-22)18-4-10-26(11-5-18)20-16-19(23-17-24-20)25-8-2-1-3-9-25/h16-18H,1-15H2
InChIKeyRLPBBHMVKWYTCG-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.05
Rot. Bonds3

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 53170410) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID53170410
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H33N5O3/c28-21(27-12-6-22(7-13-27)29-14-15-30-22)18-4-10-26(11-5-18)20-16-19(23-17-24-20)25-8-2-1-3-9-25/h16-18H,1-15H2
InChIKeyRLPBBHMVKWYTCG-UHFFFAOYSA-N
XLogP2.05
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 53170410) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-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-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is RLPBBHMVKWYTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c28-21(27-12-6-22(7-13-27)29-14-15-30-22)18-4-10-26(11-5-18)20-16-19(23-17-24-20)25-8-2-1-3-9-25/h16-18H,1-15H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 53170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).