1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone

C22H22N4O3 — CID 53067871

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccccc2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H22N4O3/c27-21(25-12-8-22(9-13-25)28-14-15-29-22)19-16-20(17-6-10-23-11-7-17)26(24-19)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-15H2
InChIKeyKPXJNXCLYZTSCK-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.91
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone (PubChem CID 53067871) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone
PubChem CID53067871
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccccc2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H22N4O3/c27-21(25-12-8-22(9-13-25)28-14-15-29-22)19-16-20(17-6-10-23-11-7-17)26(24-19)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-15H2
InChIKeyKPXJNXCLYZTSCK-UHFFFAOYSA-N
XLogP2.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone (CID 53067871) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone is O=C(c1cc(-c2ccncc2)n(-c2ccccc2)n1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone?
The InChIKey is KPXJNXCLYZTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(25-12-8-22(9-13-25)28-14-15-29-22)19-16-20(17-6-10-23-11-7-17)26(24-19)18-4-2-1-3-5-18/h1-7,10-11,16H,8-9,12-15H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone has a molecular weight of 390.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 53067871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).