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

C21H28N4O2 — CID 95727856

IUPAC(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H28N4O2/c1-23-16-21(13-19(23)20(26)27)6-10-24(11-7-21)14-17-4-2-5-18(12-17)15-25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyHRWOSTWVTGSRSC-LJQANCHMSA-N
MW368.48 g/mol
LogP2.30
Rot. Bonds5

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

(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95727856) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95727856
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H28N4O2/c1-23-16-21(13-19(23)20(26)27)6-10-24(11-7-21)14-17-4-2-5-18(12-17)15-25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-16H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyHRWOSTWVTGSRSC-LJQANCHMSA-N
XLogP2.30
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
(3S)-8-[(3-hydroxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95886223
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
(3R)-8-[(2-carboxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724104
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724819
2-methyl-8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915746
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 166598531
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95727856) is (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HRWOSTWVTGSRSC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-16-21(13-19(23)20(26)27)6-10-24(11-7-21)14-17-4-2-5-18(12-17)15-25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-16H2,1H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).