3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C22H29N5O3 — CID 3588691

IUPAC3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cc2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(C)n2n1
InChIInChI=1S/C22H29N5O3/c1-15-12-19-23-13-18(16(2)27(19)24-15)20(28)25-10-6-17(7-11-25)26-14-22(30-21(26)29)8-4-3-5-9-22/h12-13,17H,3-11,14H2,1-2H3
InChIKeyZJGYPJYBYBSDBQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.11
Rot. Bonds2

About 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 3588691) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID3588691
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cc2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(C)n2n1
InChIInChI=1S/C22H29N5O3/c1-15-12-19-23-13-18(16(2)27(19)24-15)20(28)25-10-6-17(7-11-25)26-14-22(30-21(26)29)8-4-3-5-9-22/h12-13,17H,3-11,14H2,1-2H3
InChIKeyZJGYPJYBYBSDBQ-UHFFFAOYSA-N
XLogP3.11
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 3588691) is 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1cc2ncc(C(=O)N3CCC(N4CC5(CCCCC5)OC4=O)CC3)c(C)n2n1.
What is the InChIKey of 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is ZJGYPJYBYBSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15-12-19-23-13-18(16(2)27(19)24-15)20(28)25-10-6-17(7-11-25)26-14-22(30-21(26)29)8-4-3-5-9-22/h12-13,17H,3-11,14H2,1-2H3.
What are the key properties of 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 411.51 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 3588691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).