[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

C23H32N4O2 — CID 91910575

IUPAC[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1C
InChIInChI=1S/C23H32N4O2/c1-3-27-18(2)21(13-24-27)22(29)26-11-9-23(10-12-26)17-25(15-20(23)16-28)14-19-7-5-4-6-8-19/h4-8,13,20,28H,3,9-12,14-17H2,1-2H3
InChIKeyXNRNZONXLIYFBZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.56
Rot. Bonds5

About [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (PubChem CID 91910575) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
PubChem CID91910575
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1C
InChIInChI=1S/C23H32N4O2/c1-3-27-18(2)21(13-24-27)22(29)26-11-9-23(10-12-26)17-25(15-20(23)16-28)14-19-7-5-4-6-8-19/h4-8,13,20,28H,3,9-12,14-17H2,1-2H3
InChIKeyXNRNZONXLIYFBZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-Cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropylcarbonyl]piperidine-4-yl]-1H-pyrazole-4-yl][(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-yl]methanone
CID 15947669
US11104680, Example 16
CID 131984836
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 75382083
(3aS*,7aR*)-5-methyl-2-[2-(1H-pyrazol-1-yl)benzoyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70775763
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
[1-(1-Ethyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203386
(1,3-dimethylpyrazol-4-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 124050382
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346283
2-Benzoyl-N-[(1-ethyl-5-methyl-1H-pyrazol-4-YL)methyl]-N-methyl-2-azaspiro[4.5]decane-4-carboxamide
CID 71836989
2-benzoyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-4-carboxamide
CID 86771597
[2-Benzyl-8-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910420
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 91910574

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (CID 91910575) is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is CCn1ncc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)c1C.
What is the InChIKey of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is XNRNZONXLIYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-27-18(2)21(13-24-27)22(29)26-11-9-23(10-12-26)17-25(15-20(23)16-28)14-19-7-5-4-6-8-19/h4-8,13,20,28H,3,9-12,14-17H2,1-2H3.
What are the key properties of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 396.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 91910575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).