8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H26N4O2S — CID 56897239

IUPAC8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCSc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C)C3)cn1
InChIInChI=1S/C17H26N4O2S/c1-3-24-16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)8-14(15(22)23)20(2)12-17/h9-10,14H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyXGIYUZZPOVBFHD-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.96
Rot. Bonds5

About 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56897239) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56897239
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCSc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C)C3)cn1
InChIInChI=1S/C17H26N4O2S/c1-3-24-16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)8-14(15(22)23)20(2)12-17/h9-10,14H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyXGIYUZZPOVBFHD-UHFFFAOYSA-N
XLogP1.96
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727856
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
(3R)-8-[(2-carboxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724104
2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70733482
2-methyl-8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915746
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95895763
(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724819
(3S)-8-[(3-hydroxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95886223
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97454779
3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 56883718
(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 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56897239) is 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCSc1ncc(CN2CCC3(CC2)CC(C(=O)O)N(C)C3)cn1.
What is the InChIKey of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XGIYUZZPOVBFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-3-24-16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)8-14(15(22)23)20(2)12-17/h9-10,14H,3-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 350.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56897239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).