2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one

C24H35N5O — CID 118688383

IUPAC2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC2(CC1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H35N5O/c1-25-13-15-28(2)18-21-16-26-27-22(21)20-8-10-24(11-9-20)12-14-29(23(24)30)17-19-6-4-3-5-7-19/h3-7,16,20,25H,8-15,17-18H2,1-2H3,(H,26,27)
InChIKeyJSYJDVATHMEKFD-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.14
Rot. Bonds8

About 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one

2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 118688383) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID118688383
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC2(CC1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C24H35N5O/c1-25-13-15-28(2)18-21-16-26-27-22(21)20-8-10-24(11-9-20)12-14-29(23(24)30)17-19-6-4-3-5-7-19/h3-7,16,20,25H,8-15,17-18H2,1-2H3,(H,26,27)
InChIKeyJSYJDVATHMEKFD-UHFFFAOYSA-N
XLogP3.14
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one (CID 118688383) is 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one is CNCCN(C)Cc1cn[nH]c1C1CCC2(CC1)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is JSYJDVATHMEKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-25-13-15-28(2)18-21-16-26-27-22(21)20-8-10-24(11-9-20)12-14-29(23(24)30)17-19-6-4-3-5-7-19/h3-7,16,20,25H,8-15,17-18H2,1-2H3,(H,26,27).
What are the key properties of 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one?
2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 409.58 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 118688383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).