3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid

C13H18N2O4S — CID 117149326

IUPAC3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2cnc(CC3CCCS3(=O)=O)n21
InChIInChI=1S/C13H18N2O4S/c16-13(17)11-5-1-3-9-8-14-12(15(9)11)7-10-4-2-6-20(10,18)19/h8,10-11H,1-7H2,(H,16,17)
InChIKeyCTRJUQIIDCGWRB-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.96
Rot. Bonds3

About 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid

3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 117149326) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
PubChem CID117149326
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2cnc(CC3CCCS3(=O)=O)n21
InChIInChI=1S/C13H18N2O4S/c16-13(17)11-5-1-3-9-8-14-12(15(9)11)7-10-4-2-6-20(10,18)19/h8,10-11H,1-7H2,(H,16,17)
InChIKeyCTRJUQIIDCGWRB-UHFFFAOYSA-N
XLogP0.96
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid with MolForge

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Related Compounds

3-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
CID 117149400
2-[(7-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117151384
3-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-ol
CID 117151426
3-cyclobutyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
CID 83837680
3-(5-bromofuran-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid
CID 117149368
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117145133
2-[(7-chloroimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117144176
3-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147897
3-bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
CID 83693098
3-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-ol
CID 117149895
2-(3-ethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)acetic acid
CID 83883889

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid (CID 117149326) is 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2cnc(CC3CCCS3(=O)=O)n21.
What is the InChIKey of 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is CTRJUQIIDCGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)11-5-1-3-9-8-14-12(15(9)11)7-10-4-2-6-20(10,18)19/h8,10-11H,1-7H2,(H,16,17).
What are the key properties of 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid?
3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117149326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).