1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H26N4O3 — CID 72893629

IUPAC1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc(Cn3cccn3)c1)CC2
InChIInChI=1S/C21H26N4O3/c1-23-19(26)13-18(20(27)28)21(23)6-10-24(11-7-21)14-16-4-2-5-17(12-16)15-25-9-3-8-22-25/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3,(H,27,28)
InChIKeyXCTATNRSXFDNGZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.83
Rot. Bonds5

About 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72893629) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72893629
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc(Cn3cccn3)c1)CC2
InChIInChI=1S/C21H26N4O3/c1-23-19(26)13-18(20(27)28)21(23)6-10-24(11-7-21)14-16-4-2-5-17(12-16)15-25-9-3-8-22-25/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3,(H,27,28)
InChIKeyXCTATNRSXFDNGZ-UHFFFAOYSA-N
XLogP1.83
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

US10617680, Example 74
CID 135355268
US10617680, Example 75
CID 135355330
8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72863130
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
(3S*,4R*)-4-(2-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70725824
1-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72921716
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 91910574
(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 91923596
(3R,4S)-4-(4-fluorophenyl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16667844
(3R,4S)-4-(4-Fluorophenyl)-1-[3-(pyrazol-1-YL)propanoyl]pyrrolidine-3-carboxylic acid
CID 16667859
Methyl 1-ethyl-8-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45167830
1-Butan-2-yl-5-oxo-2-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 72144939

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72893629) is 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc(Cn3cccn3)c1)CC2.
What is the InChIKey of 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is XCTATNRSXFDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23-19(26)13-18(20(27)28)21(23)6-10-24(11-7-21)14-16-4-2-5-17(12-16)15-25-9-3-8-22-25/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3,(H,27,28).
What are the key properties of 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).