(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C21H27N3O4 — CID 135094324

IUPAC(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(C)(O)CCO3)[nH]n1
InChIInChI=1S/C21H27N3O4/c1-20(26)9-12-28-21(14-20)7-10-24(11-8-21)19(25)17-13-16(22-23-17)15-5-3-4-6-18(15)27-2/h3-6,13,26H,7-12,14H2,1-2H3,(H,22,23)
InChIKeyQSJSIEKWDPJXBA-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.62
Rot. Bonds3

About (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone

(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 135094324) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID135094324
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(C)(O)CCO3)[nH]n1
InChIInChI=1S/C21H27N3O4/c1-20(26)9-12-28-21(14-20)7-10-24(11-8-21)19(25)17-13-16(22-23-17)15-5-3-4-6-18(15)27-2/h3-6,13,26H,7-12,14H2,1-2H3,(H,22,23)
InChIKeyQSJSIEKWDPJXBA-UHFFFAOYSA-N
XLogP2.62
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 135094324) is (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCC3(CC2)CC(C)(O)CCO3)[nH]n1.
What is the InChIKey of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is QSJSIEKWDPJXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-20(26)9-12-28-21(14-20)7-10-24(11-8-21)19(25)17-13-16(22-23-17)15-5-3-4-6-18(15)27-2/h3-6,13,26H,7-12,14H2,1-2H3,(H,22,23).
What are the key properties of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 385.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 135094324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).