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

C22H30N4O2 — CID 91922251

IUPAC[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)cn1
InChIInChI=1S/C22H30N4O2/c1-2-26-14-19(12-23-26)21(28)25-10-8-22(9-11-25)17-24(15-20(22)16-27)13-18-6-4-3-5-7-18/h3-7,12,14,20,27H,2,8-11,13,15-17H2,1H3
InChIKeyMCKRAYGCWLBORV-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.25
Rot. Bonds5

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

[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 91922251) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID91922251
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)cn1
InChIInChI=1S/C22H30N4O2/c1-2-26-14-19(12-23-26)21(28)25-10-8-22(9-11-25)17-24(15-20(22)16-27)13-18-6-4-3-5-7-18/h3-7,12,14,20,27H,2,8-11,13,15-17H2,1H3
InChIKeyMCKRAYGCWLBORV-UHFFFAOYSA-N
XLogP2.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone (CID 91922251) is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)cn1.
What is the InChIKey of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is MCKRAYGCWLBORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-2-26-14-19(12-23-26)21(28)25-10-8-22(9-11-25)17-24(15-20(22)16-27)13-18-6-4-3-5-7-18/h3-7,12,14,20,27H,2,8-11,13,15-17H2,1H3.
What are the key properties of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone?
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.25, 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-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 91922251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).