[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

C17H28N4O3 — CID 91921799

IUPAC[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCCN1CC(CO)C2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C17H28N4O3/c1-19-10-14(9-18-19)16(23)21-5-3-17(4-6-21)13-20(7-8-24-2)11-15(17)12-22/h9-10,15,22H,3-8,11-13H2,1-2H3
InChIKeyWQEOKJHURIGTRZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.21
Rot. Bonds5

About [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 91921799) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID91921799
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCCN1CC(CO)C2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C17H28N4O3/c1-19-10-14(9-18-19)16(23)21-5-3-17(4-6-21)13-20(7-8-24-2)11-15(17)12-22/h9-10,15,22H,3-8,11-13H2,1-2H3
InChIKeyWQEOKJHURIGTRZ-UHFFFAOYSA-N
XLogP0.21
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72871399
(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol
CID 72911841
(3aS*,7aR*)-5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70776662
{(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 72861792
[(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol
CID 72898423
[3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol
CID 74239848
1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922264
[8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91922267
(1-ethyl-1H-pyrazol-4-yl)[4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]methanone
CID 91922301
1-[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922330
[(3S*,5R*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72903893

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (CID 91921799) is [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is COCCN1CC(CO)C2(CCN(C(=O)c3cnn(C)c3)CC2)C1.
What is the InChIKey of [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is WQEOKJHURIGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-19-10-14(9-18-19)16(23)21-5-3-17(4-6-21)13-20(7-8-24-2)11-15(17)12-22/h9-10,15,22H,3-8,11-13H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 91921799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).