1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C16H24N4O3 — CID 110155722

IUPAC1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccn[nH]3)CC2)CC1(C)CO
InChIInChI=1S/C16H24N4O3/c1-12(22)20-10-16(9-15(20,2)11-21)4-7-19(8-5-16)14(23)13-3-6-17-18-13/h3,6,21H,4-5,7-11H2,1-2H3,(H,17,18)
InChIKeyPEXAINLWDYESMB-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.64
Rot. Bonds2

About 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 110155722) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID110155722
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3ccn[nH]3)CC2)CC1(C)CO
InChIInChI=1S/C16H24N4O3/c1-12(22)20-10-16(9-15(20,2)11-21)4-7-19(8-5-16)14(23)13-3-6-17-18-13/h3,6,21H,4-5,7-11H2,1-2H3,(H,17,18)
InChIKeyPEXAINLWDYESMB-UHFFFAOYSA-N
XLogP0.64
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 110155722) is 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC2(CCN(C(=O)c3ccn[nH]3)CC2)CC1(C)CO.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is PEXAINLWDYESMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-12(22)20-10-16(9-15(20,2)11-21)4-7-19(8-5-16)14(23)13-3-6-17-18-13/h3,6,21H,4-5,7-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 110155722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).