1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C21H22N4O4 — CID 46074639

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(-c2ccnc3c(C(=O)N4CCC5(CC4)OCCO5)cnn23)c1
InChIInChI=1S/C21H22N4O4/c1-27-16-4-2-3-15(13-16)18-5-8-22-19-17(14-23-25(18)19)20(26)24-9-6-21(7-10-24)28-11-12-29-21/h2-5,8,13-14H,6-7,9-12H2,1H3
InChIKeyUFSDRVDPZSESDB-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.38
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 46074639) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID46074639
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(-c2ccnc3c(C(=O)N4CCC5(CC4)OCCO5)cnn23)c1
InChIInChI=1S/C21H22N4O4/c1-27-16-4-2-3-15(13-16)18-5-8-22-19-17(14-23-25(18)19)20(26)24-9-6-21(7-10-24)28-11-12-29-21/h2-5,8,13-14H,6-7,9-12H2,1H3
InChIKeyUFSDRVDPZSESDB-UHFFFAOYSA-N
XLogP2.38
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.38
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-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 46074639) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cccc(-c2ccnc3c(C(=O)N4CCC5(CC4)OCCO5)cnn23)c1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is UFSDRVDPZSESDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-16-4-2-3-15(13-16)18-5-8-22-19-17(14-23-25(18)19)20(26)24-9-6-21(7-10-24)28-11-12-29-21/h2-5,8,13-14H,6-7,9-12H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 394.43 g/mol, XLogP of 2.38, 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-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 46074639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).