1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C17H26N4O3 — CID 124971076

IUPAC1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3cnn(C)c3)CC2)C[C@@]1(C)CO
InChIInChI=1S/C17H26N4O3/c1-13(23)21-11-17(10-16(21,2)12-22)4-6-20(7-5-17)15(24)14-8-18-19(3)9-14/h8-9,22H,4-7,10-12H2,1-3H3/t16-/m0/s1
InChIKeyJUIYLYKEYZQMBI-INIZCTEOSA-N
MW334.42 g/mol
LogP0.65
Rot. Bonds2

About 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 124971076) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID124971076
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(C(=O)c3cnn(C)c3)CC2)C[C@@]1(C)CO
InChIInChI=1S/C17H26N4O3/c1-13(23)21-11-17(10-16(21,2)12-22)4-6-20(7-5-17)15(24)14-8-18-19(3)9-14/h8-9,22H,4-7,10-12H2,1-3H3/t16-/m0/s1
InChIKeyJUIYLYKEYZQMBI-INIZCTEOSA-N
XLogP0.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-(1-ethylpyrazole-4-carbonyl)-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 110156228
1-[(3R)-8-(1-ethylpyrazole-4-carbonyl)-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124981846
1-[(3R)-3-(hydroxymethyl)-3-methyl-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124964311
1-[3-(hydroxymethyl)-3-methyl-8-(1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 110155722
1-[(3R)-8-[(1-ethylpyrazol-4-yl)methyl]-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124952937
9-(1-methylpyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione;molecular hydrogen
CID 155579337
1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 125014766
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
2-ethyl-9-(1-methylpyrazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72902995
(2R)-2-[9-(1-methylpyrazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97138499
1-[(3R)-3-(hydroxymethyl)-3-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124966320
1-[3-(hydroxymethyl)-3-methyl-8-[(2-methylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 110155945

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 124971076) is 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC2(CCN(C(=O)c3cnn(C)c3)CC2)C[C@@]1(C)CO.
What is the InChIKey of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is JUIYLYKEYZQMBI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13(23)21-11-17(10-16(21,2)12-22)4-6-20(7-5-17)15(24)14-8-18-19(3)9-14/h8-9,22H,4-7,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(hydroxymethyl)-3-methyl-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 124971076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).