4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one

C17H27N3O3 — CID 110156857

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1
InChIInChI=1S/C17H27N3O3/c1-13-11-14(2)20(18-13)8-3-5-16(22)19-9-6-15(21)17(12-19)7-4-10-23-17/h11,15,21H,3-10,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyGEPIJNVCZHZNIO-RDJZCZTQSA-N
MW321.42 g/mol
LogP1.42
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one (PubChem CID 110156857) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one
PubChem CID110156857
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1
InChIInChI=1S/C17H27N3O3/c1-13-11-14(2)20(18-13)8-3-5-16(22)19-9-6-15(21)17(12-19)7-4-10-23-17/h11,15,21H,3-10,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyGEPIJNVCZHZNIO-RDJZCZTQSA-N
XLogP1.42
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one (CID 110156857) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one is Cc1cc(C)n(CCCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one?
The InChIKey is GEPIJNVCZHZNIO-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-11-14(2)20(18-13)8-3-5-16(22)19-9-6-15(21)17(12-19)7-4-10-23-17/h11,15,21H,3-10,12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]butan-1-one is sourced from PubChem (CID 110156857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).