1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H26N4O3 — CID 72921716

IUPAC1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cn(C)nc1-c1ccccc1)CC2
InChIInChI=1S/C21H26N4O3/c1-23-13-16(19(22-23)15-6-4-3-5-7-15)14-25-10-8-21(9-11-25)17(20(27)28)12-18(26)24(21)2/h3-7,13,17H,8-12,14H2,1-2H3,(H,27,28)
InChIKeyLSNBEZMEYSYGAV-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.98
Rot. Bonds4

About 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72921716) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72921716
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cn(C)nc1-c1ccccc1)CC2
InChIInChI=1S/C21H26N4O3/c1-23-13-16(19(22-23)15-6-4-3-5-7-15)14-25-10-8-21(9-11-25)17(20(27)28)12-18(26)24(21)2/h3-7,13,17H,8-12,14H2,1-2H3,(H,27,28)
InChIKeyLSNBEZMEYSYGAV-UHFFFAOYSA-N
XLogP1.98
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
2-[(1,5-Dimethylpyrazol-4-yl)methyl]-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 137633167
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-methyl-2-oxo-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72893629
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
ethyl 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate
CID 45211003
1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine
CID 42393969
(3S*,4R*)-4-(2-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70725824
(3S,4R)-1-benzyl-4-({methyl[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91911432
(3S,4R)-1-benzyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 91923596

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72921716) is 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(Cc1cn(C)nc1-c1ccccc1)CC2.
What is the InChIKey of 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is LSNBEZMEYSYGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23-13-16(19(22-23)15-6-4-3-5-7-15)14-25-10-8-21(9-11-25)17(20(27)28)12-18(26)24(21)2/h3-7,13,17H,8-12,14H2,1-2H3,(H,27,28).
What are the key properties of 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).