1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C21H24N2O5S — CID 164693002

IUPAC1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC2(CC1)OCCc1cc(C(=O)O)sc12
InChIInChI=1S/C21H24N2O5S/c1-12-10-13(2)22(3)18(24)16(12)19(25)23-7-5-21(6-8-23)17-14(4-9-28-21)11-15(29-17)20(26)27/h10-11H,4-9H2,1-3H3,(H,26,27)
InChIKeyDKCCJYVQWJJWAB-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.47
Rot. Bonds2

About 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164693002) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164693002
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCc1cc(C)n(C)c(=O)c1C(=O)N1CCC2(CC1)OCCc1cc(C(=O)O)sc12
InChIInChI=1S/C21H24N2O5S/c1-12-10-13(2)22(3)18(24)16(12)19(25)23-7-5-21(6-8-23)17-14(4-9-28-21)11-15(29-17)20(26)27/h10-11H,4-9H2,1-3H3,(H,26,27)
InChIKeyDKCCJYVQWJJWAB-UHFFFAOYSA-N
XLogP2.47
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691164
1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692583
1'-(1-oxo-2,3-dihydroindene-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695522
1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 165428161
1'-(2-chloro-5-fluorobenzoyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691702
1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696098
3-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 138384043
2-[2-(4-methylpiperazine-1-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]acetamide
CID 170510981
1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695498
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
CID 164699150
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692421

Frequently Asked Questions

What is the IUPAC name of 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164693002) is 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC2(CC1)OCCc1cc(C(=O)O)sc12.
What is the InChIKey of 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is DKCCJYVQWJJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12-10-13(2)22(3)18(24)16(12)19(25)23-7-5-21(6-8-23)17-14(4-9-28-21)11-15(29-17)20(26)27/h10-11H,4-9H2,1-3H3,(H,26,27).
What are the key properties of 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164693002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).