4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid

C21H30N2O4 — CID 170503698

IUPAC4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)=CCN1CCC2(CCC(Cn3ccc(C)c(C(=O)O)c3=O)O2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)5-10-22-12-8-21(9-13-22)7-4-17(27-21)14-23-11-6-16(3)18(19(23)24)20(25)26/h5-6,11,17H,4,7-10,12-14H2,1-3H3,(H,25,26)
InChIKeyUGIJUQPHHBSEFU-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.83
Rot. Bonds5

About 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid

4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 170503698) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid
PubChem CID170503698
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid
SMILESCC(C)=CCN1CCC2(CCC(Cn3ccc(C)c(C(=O)O)c3=O)O2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)5-10-22-12-8-21(9-13-22)7-4-17(27-21)14-23-11-6-16(3)18(19(23)24)20(25)26/h5-6,11,17H,4,7-10,12-14H2,1-3H3,(H,25,26)
InChIKeyUGIJUQPHHBSEFU-UHFFFAOYSA-N
XLogP2.83
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
CID 125179435
4-methyl-2-oxo-1-[(1-propylpyrrolidin-3-yl)methyl]pyridine-3-carboxylic acid
CID 170502555
N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 126462854
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898721
4-methyl-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 82111979
2,6-dimethoxy-N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-3-carboxamide
CID 126467345
1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898720
1-[(1-ethylpiperidin-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 170511596
1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 170513126
4-methyl-2-oxo-1-(4-pyrrolidin-1-ylbutyl)pyridine-3-carboxylic acid
CID 170506720
4-methyl-2-oxo-1-[[1-(2-phenylethyl)piperidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 170511886
3-amino-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyridin-2-one
CID 102897962

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid (CID 170503698) is 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid is CC(C)=CCN1CCC2(CCC(Cn3ccc(C)c(C(=O)O)c3=O)O2)CC1.
What is the InChIKey of 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid?
The InChIKey is UGIJUQPHHBSEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)5-10-22-12-8-21(9-13-22)7-4-17(27-21)14-23-11-6-16(3)18(19(23)24)20(25)26/h5-6,11,17H,4,7-10,12-14H2,1-3H3,(H,25,26).
What are the key properties of 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid?
4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170503698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).