6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

C13H19N5O3 — CID 69457785

IUPAC6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESCCCCC(CC)c1nc(C(=O)O)c2nnn(C)c(=O)n12
InChIInChI=1S/C13H19N5O3/c1-4-6-7-8(5-2)10-14-9(12(19)20)11-15-16-17(3)13(21)18(10)11/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyUAPUEWOTHBCJDJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.21
Rot. Bonds6

About 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (PubChem CID 69457785) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.

Molecular Properties

Compound Name6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
PubChem CID69457785
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SMILESCCCCC(CC)c1nc(C(=O)O)c2nnn(C)c(=O)n12
InChIInChI=1S/C13H19N5O3/c1-4-6-7-8(5-2)10-14-9(12(19)20)11-15-16-17(3)13(21)18(10)11/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyUAPUEWOTHBCJDJ-UHFFFAOYSA-N
XLogP1.21
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The IUPAC name of 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid (CID 69457785) is 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid.
What is the SMILES notation for 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The canonical SMILES for 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is CCCCC(CC)c1nc(C(=O)O)c2nnn(C)c(=O)n12.
What is the InChIKey of 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
The InChIKey is UAPUEWOTHBCJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-4-6-7-8(5-2)10-14-9(12(19)20)11-15-16-17(3)13(21)18(10)11/h8H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid?
6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid is sourced from PubChem (CID 69457785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).