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

C21H28N4O2 — CID 91910420

IUPAC[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)cn1
InChIInChI=1S/C21H28N4O2/c1-23-13-18(11-22-23)20(27)25-9-7-21(8-10-25)16-24(14-19(21)15-26)12-17-5-3-2-4-6-17/h2-6,11,13,19,26H,7-10,12,14-16H2,1H3
InChIKeyUPTUOEPTUIDBIH-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.77
Rot. Bonds4

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

[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 91910420) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID91910420
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC3CO)cn1
InChIInChI=1S/C21H28N4O2/c1-23-13-18(11-22-23)20(27)25-9-7-21(8-10-25)16-24(14-19(21)15-26)12-17-5-3-2-4-6-17/h2-6,11,13,19,26H,7-10,12,14-16H2,1H3
InChIKeyUPTUOEPTUIDBIH-UHFFFAOYSA-N
XLogP1.77
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.77
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-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (CID 91910420) is [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(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-methylpyrazol-4-yl)methanone?
The InChIKey is UPTUOEPTUIDBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-13-18(11-22-23)20(27)25-9-7-21(8-10-25)16-24(14-19(21)15-26)12-17-5-3-2-4-6-17/h2-6,11,13,19,26H,7-10,12,14-16H2,1H3.
What are the key properties of [2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 1.77, 4 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-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 91910420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).